Crystallography Open Database

Information card for entry 2204280

2204279 << 2204280 >> 2204281

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Coordinates	2204280.cif
Structure factors	2204280.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	N-[(1S,2S,3R)-3-(tert-Butyldiphenylsiloxy)-2-bromo-1-phenyl-4- (phenylsulfinyl)butyl]benzenesulfonamide
Formula	C39 H42 Br N O4 S2 Si
Calculated formula	C39 H42 Br N O4 S2 Si
SMILES	Br[C@H]([C@@H](c1ccccc1)NS(=O)(=O)c1ccc(cc1)C)[C@H](CS(c1ccccc1)=O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.Br[C@@H]([C@H](c1ccccc1)NS(=O)(=O)c1ccc(cc1)C)[C@@H](CS(c1ccccc1)=O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
Title of publication	<i>N</i>-[(1<i>S</i>,2<i>S</i>,3<i>R</i>)-2-Bromo-3-(<i>tert</i>-butyldiphenylsiloxy)-1-phenyl-4-(phenylsulfinyl)butyl]benzenesulfonamide
Authors of publication	K. Ravikumar; G. Y. S. K. Swamy; Sadagopan Raghavan; Ch. Naveen Kumar
Journal of publication	Acta Crystallographica Section E
Year of publication	2004
Journal volume	60
Journal issue	10
Pages of publication	o1880 - o1882
a	20.0567 ± 0.0011 Å
b	8.2412 ± 0.0005 Å
c	23.8154 Å
α	90°
β	91.263 ± 0.001°
γ	90°
Cell volume	3935.5 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1146
Residual factor for significantly intense reflections	0.0543
Weighted residual factors for significantly intense reflections	0.1091
Weighted residual factors for all reflections included in the refinement	0.1302
Goodness-of-fit parameter for all reflections included in the refinement	0.953
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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