Crystallography Open Database

Information card for entry 2200650

2200649 << 2200650 >> 2200651

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Structure parameters

Common name	oxazolidinone derivative
Chemical name	(3R,4S,5R,6R)-5-[(1R)-1-Chloro(phenylmethyl)]-3-[(4-methylphenyl) sulfonyl]-4-phenyl-1-aza-8-oxabicyclo[4.3.0]nonan-9-one
Formula	C27 H26 Cl N O4 S
Calculated formula	C27 H26 Cl N O4 S
SMILES	Cl[C@H]([C@H]1[C@H]2N(C(=O)OC2)C[C@@H](S(=O)(=O)c2ccc(cc2)C)[C@@H]1c1ccccc1)c1ccccc1
Title of publication	An enantiopure bicyclic pentasubstituted piperidine
Authors of publication	Mariuska Reynoso-Paz; Marilyn M. Olmstead; Mark J. Kurth; Neil E. Schore
Journal of publication	Acta Crystallographica Section E
Year of publication	2001
Journal volume	57
Journal issue	12
Pages of publication	o1177 - o1178
a	9.5207 ± 0.001 Å
b	9.1141 ± 0.001 Å
c	14.1033 ± 0.0014 Å
α	90°
β	101.957 ± 0.008°
γ	90°
Cell volume	1197.2 ± 0.2 Å³
Cell temperature	89 ± 2 K
Ambient diffraction temperature	89 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.037
Residual factor for significantly intense reflections	0.03
Weighted residual factors for all reflections included in the refinement	0.071
Goodness-of-fit parameter for all reflections included in the refinement	0.97
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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