Bricklebank, Neil

Coles, Simon J.

Hursthouse, Michael B.

English

eCrystals - Southampton

Table 1.  Crystal data and structure refinement for 2008src0504.Identification code 	2008src0504Empirical formula 	C27 H35 O10.25 P S2Formula weight 	618.64Temperature 	120(2) KWavelength 	0.71073 ÅCrystal system 	MonoclinicSpace group 	P2(1)/cUnit cell dimensions	a = 13.9991(2) Å	a= 90º.	b = 18.4241(2) Å	b= 99.1340(10)º.	c = 11.28730(10) Å	g = 90º.Volume	2874.31(6) Å3Z	4Density (calculated)	1.430 Mg/m3Absorption coefficient	0.298 mm-1F(000)	1304Crystal size	0.40 x 0.05 x 0.03 mm3Theta range for data collection	3.15 to 27.50º.Index ranges	-18<=h<=18, -23<=k<=23, -14<=l<=14Reflections collected	58725Independent reflections	6575 [R(int) = 0.0538]Completeness to theta = 27.50º	99.7 % Absorption correction	Semi-empirical from equivalentsMax. and min. transmission	0.9911 and 0.8902Refinement method	Full-matrix least-squares on F2Data / restraints / parameters	6575 / 0 / 385Goodness-of-fit on F2	1.034Final R indices [I>2sigma(I)]	R1 = 0.0358, wR2 = 0.0839R indices (all data)	R1 = 0.0467, wR2 = 0.0894Largest diff. peak and hole	0.293 and -0.424 e.Å-3Table 2.  Atomic coordinates ( x 104) and equivalent isotropic displacement parameters (Å2x 103)for 2008src0504.  U(eq) is defined as one third of the trace of the orthogonalized Uij tensor.________________________________________________________________________________	x	y	z	U(eq)________________________________________________________________________________C(1)	3304(1)	364(1)	6667(1)	15(1)C(2)	2712(1)	283(1)	5413(1)	17(1)C(3)	3338(1)	140(1)	4454(1)	19(1)C(4)	1423(1)	307(1)	7323(1)	16(1)C(5)	1430(1)	-451(1)	7491(1)	19(1)C(6)	2359(2)	-1482(1)	8298(2)	41(1)C(7)	592(1)	-857(1)	7181(2)	28(1)C(8)	-248(1)	-505(1)	6686(2)	31(1)C(9)	-278(1)	234(1)	6484(2)	25(1)C(10)	564(1)	641(1)	6783(1)	18(1)C(11)	-306(1)	1737(1)	6232(2)	30(1)C(12)	2463(1)	1732(1)	7558(1)	15(1)C(13)	1903(1)	2064(1)	8334(1)	17(1)C(14)	783(1)	1858(1)	9693(2)	27(1)C(15)	1807(1)	2812(1)	8377(2)	23(1)C(16)	2299(1)	3231(1)	7652(2)	26(1)C(17)	2861(1)	2928(1)	6886(2)	23(1)C(18)	2937(1)	2174(1)	6820(1)	17(1)C(19)	4030(1)	2265(1)	5404(2)	24(1)C(20)	3178(1)	613(1)	9215(1)	16(1)C(21)	4133(1)	877(1)	9487(1)	18(1)C(22)	5404(1)	1550(1)	8772(2)	25(1)C(23)	4672(1)	783(1)	10625(2)	23(1)C(24)	4259(1)	409(1)	11476(1)	25(1)C(25)	3321(1)	152(1)	11246(1)	23(1)C(26)	2763(1)	274(1)	10125(1)	18(1)C(27)	1386(2)	-284(1)	10745(2)	34(1)O(1)	2507(1)	-1527(1)	5139(1)	28(1)O(2)	2521(1)	-1256(1)	3053(1)	26(1)O(3)	3691(1)	-2105(1)	4094(1)	31(1)O(4)	2299(1)	-732(1)	7957(1)	24(1)O(5)	596(1)	1361(1)	6546(1)	22(1)O(6)	1492(1)	1590(1)	9021(1)	21(1)O(7)	3440(1)	1834(1)	6054(1)	21(1)O(8)	4462(1)	1224(1)	8571(1)	21(1)O(9)	1820(1)	91(1)	9867(1)	22(1)O(10)	1669(1)	-2818(1)	6037(1)	36(1)S(1)	4106(1)	-657(1)	4659(1)	21(1)S(2)	3082(1)	-1483(1)	4183(1)	17(1)P(1)	2577(1)	760(1)	7696(1)	13(1)O(11)	4120(6)	-1802(5)	7323(8)	43(2)________________________________________________________________________________Table 3.   Bond lengths [Å] and angles [º] for 2008src0504._____________________________________________________C(1)-C(2) 	1.529(2)C(1)-P(1) 	1.8150(15)C(2)-C(3) 	1.521(2)C(3)-S(1) 	1.8121(16)C(4)-C(10) 	1.402(2)C(4)-C(5) 	1.410(2)C(4)-P(1) 	1.8073(15)C(5)-O(4) 	1.350(2)C(5)-C(7) 	1.388(2)C(6)-O(4) 	1.433(2)C(7)-C(8) 	1.381(3)C(8)-C(9) 	1.379(3)C(9)-C(10) 	1.392(2)C(10)-O(5) 	1.3559(19)C(11)-O(5) 	1.434(2)C(12)-C(18) 	1.404(2)C(12)-C(13) 	1.405(2)C(12)-P(1) 	1.8020(15)C(13)-O(6) 	1.3552(19)C(13)-C(15) 	1.385(2)C(14)-O(6) 	1.4289(19)C(15)-C(16) 	1.386(2)C(16)-C(17) 	1.376(2)C(17)-C(18) 	1.396(2)C(18)-O(7) 	1.3530(19)C(19)-O(7) 	1.4298(19)C(20)-C(26) 	1.404(2)C(20)-C(21) 	1.410(2)C(20)-P(1) 	1.8072(15)C(21)-O(8) 	1.3565(19)C(21)-C(23) 	1.393(2)C(22)-O(8) 	1.434(2)C(23)-C(24) 	1.381(3)C(24)-C(25) 	1.381(3)C(25)-C(26) 	1.396(2)C(26)-O(9) 	1.350(2)C(27)-O(9) 	1.421(2)O(1)-S(2) 	1.4471(12)O(2)-S(2) 	1.4494(12)O(3)-S(2) 	1.4405(13)S(1)-S(2) 	2.1025(5)C(2)-C(1)-P(1)	110.78(10)C(3)-C(2)-C(1)	112.75(13)C(2)-C(3)-S(1)	116.54(11)C(10)-C(4)-C(5)	118.73(14)C(10)-C(4)-P(1)	124.88(12)C(5)-C(4)-P(1)	116.10(12)O(4)-C(5)-C(7)	124.44(15)O(4)-C(5)-C(4)	114.74(14)C(7)-C(5)-C(4)	120.82(16)C(8)-C(7)-C(5)	118.69(16)C(9)-C(8)-C(7)	122.12(16)C(8)-C(9)-C(10)	119.33(17)O(5)-C(10)-C(9)	122.22(15)O(5)-C(10)-C(4)	117.53(14)C(9)-C(10)-C(4)	120.24(15)C(18)-C(12)-C(13)	118.67(14)C(18)-C(12)-P(1)	125.73(12)C(13)-C(12)-P(1)	115.42(11)O(6)-C(13)-C(15)	124.58(15)O(6)-C(13)-C(12)	113.94(13)C(15)-C(13)-C(12)	121.48(15)C(13)-C(15)-C(16)	118.20(15)C(17)-C(16)-C(15)	122.19(16)C(16)-C(17)-C(18)	119.52(15)O(7)-C(18)-C(17)	123.12(14)O(7)-C(18)-C(12)	116.96(14)C(17)-C(18)-C(12)	119.91(14)C(26)-C(20)-C(21)	118.84(14)C(26)-C(20)-P(1)	125.23(12)C(21)-C(20)-P(1)	115.92(11)O(8)-C(21)-C(23)	124.20(15)O(8)-C(21)-C(20)	114.93(13)C(23)-C(21)-C(20)	120.87(15)C(24)-C(23)-C(21)	118.57(16)C(23)-C(24)-C(25)	122.08(15)C(24)-C(25)-C(26)	119.55(15)O(9)-C(26)-C(25)	122.91(14)O(9)-C(26)-C(20)	117.20(13)C(25)-C(26)-C(20)	119.88(15)C(5)-O(4)-C(6)	118.98(14)C(10)-O(5)-C(11)	117.69(13)C(13)-O(6)-C(14)	118.40(13)C(18)-O(7)-C(19)	118.20(13)C(21)-O(8)-C(22)	119.42(13)C(26)-O(9)-C(27)	118.88(13)C(3)-S(1)-S(2)	100.78(6)O(3)-S(2)-O(1)	114.42(8)O(3)-S(2)-O(2)	114.37(8)O(1)-S(2)-O(2)	112.65(8)O(3)-S(2)-S(1)	101.89(5)O(1)-S(2)-S(1)	106.65(5)O(2)-S(2)-S(1)	105.51(5)C(12)-P(1)-C(20)	104.65(7)C(12)-P(1)-C(4)	112.06(7)C(20)-P(1)-C(4)	114.59(7)C(12)-P(1)-C(1)	113.27(7)C(20)-P(1)-C(1)	108.84(7)C(4)-P(1)-C(1)	103.66(7)_____________________________________________________________Symmetry transformations used to generate equivalent atoms:  Table 4.   Anisotropic displacement parameters (Å2x 103)for 2008src0504.  The anisotropicdisplacement factor exponent takes the form: -2p2[ h2a*2U11 + ... + 2 h k a* b* U12 ]______________________________________________________________________________	U11	U22	U33	U23	U13	U12______________________________________________________________________________C(1)	17(1) 	15(1)	14(1) 	-1(1)	2(1) 	2(1)C(2)	18(1) 	19(1)	14(1) 	-2(1)	1(1) 	3(1)C(3)	26(1) 	18(1)	16(1) 	-2(1)	6(1) 	-1(1)C(4)	18(1) 	17(1)	13(1) 	-1(1)	3(1) 	-3(1)C(5)	28(1) 	17(1)	14(1) 	-1(1)	6(1) 	-3(1)C(6)	63(2) 	13(1)	41(1) 	5(1)	-7(1) 	-2(1)C(7)	40(1) 	20(1)	26(1) 	-3(1)	8(1) 	-13(1)C(8)	30(1) 	32(1)	30(1) 	-6(1)	6(1) 	-18(1)C(9)	20(1) 	34(1)	23(1) 	-1(1)	3(1) 	-7(1)C(10)	21(1) 	21(1)	14(1) 	1(1)	4(1) 	-4(1)C(11)	16(1) 	33(1)	41(1) 	14(1)	3(1) 	4(1)C(12)	14(1) 	12(1)	18(1) 	0(1)	-1(1) 	0(1)C(13)	17(1) 	17(1)	17(1) 	0(1)	0(1) 	1(1)C(14)	23(1) 	31(1)	28(1) 	-2(1)	10(1) 	4(1)C(15)	24(1) 	17(1)	28(1) 	-4(1)	4(1) 	4(1)C(16)	28(1) 	12(1)	36(1) 	-2(1)	1(1) 	0(1)C(17)	22(1) 	16(1)	29(1) 	4(1)	2(1) 	-3(1)C(18)	14(1) 	16(1)	19(1) 	1(1)	-1(1) 	0(1)C(19)	22(1) 	24(1)	29(1) 	8(1)	8(1) 	-2(1)C(20)	20(1) 	14(1)	13(1) 	-2(1)	0(1) 	5(1)C(21)	21(1) 	16(1)	17(1) 	-4(1)	1(1) 	6(1)C(22)	17(1) 	27(1)	30(1) 	-7(1)	2(1) 	-1(1)C(23)	23(1) 	24(1)	21(1) 	-7(1)	-3(1) 	7(1)C(24)	33(1) 	27(1)	14(1) 	-4(1)	-4(1) 	12(1)C(25)	36(1) 	21(1)	13(1) 	1(1)	5(1) 	11(1)C(26)	26(1) 	14(1)	15(1) 	-2(1)	3(1) 	5(1)C(27)	39(1) 	35(1)	28(1) 	12(1)	8(1) 	-7(1)O(1)	28(1) 	32(1)	26(1) 	2(1)	9(1) 	-9(1)O(2)	29(1) 	26(1)	22(1) 	2(1)	-5(1) 	-5(1)O(3)	24(1) 	18(1)	49(1) 	-5(1)	2(1) 	1(1)O(4)	34(1) 	12(1)	25(1) 	2(1)	4(1) 	2(1)O(5)	14(1) 	21(1)	29(1) 	8(1)	-1(1) 	-1(1)O(6)	24(1) 	18(1)	22(1) 	1(1)	9(1) 	3(1)O(7)	24(1) 	17(1)	25(1) 	4(1)	11(1) 	-1(1)O(8)	18(1) 	25(1)	19(1) 	-1(1)	0(1) 	-2(1)O(9)	26(1) 	25(1)	16(1) 	5(1)	5(1) 	-1(1)O(10)	40(1) 	31(1)	34(1) 	8(1)	-5(1) 	-12(1)S(1)	15(1) 	20(1)	28(1) 	-6(1)	5(1) 	-2(1)S(2)	16(1) 	17(1)	19(1) 	0(1)	1(1) 	-2(1)P(1)	15(1) 	12(1)	12(1) 	0(1)	1(1) 	1(1)O(11)	42(5) 	52(6)	34(5) 	4(4)	-2(4) 	-5(4)______________________________________________________________________________

2008SRC0504

http://ecrystals.chem.soton.ac.uk/450/1//2008src0504.doc

2008SRC0504

Abstract

Similar works

Full text

Available Versions

eCrystals - Southampton