Crystallography Open Database

Information card for entry 1558788

Preview

Structure parameters

Formula	C17.75 H23 F N3 O4.75 S
Calculated formula	C17.75 H23 F N3 O4.75 S
SMILES	S1CCN(CC1)c1c(F)cc2N3[C@@H](COc2c1)[C@@H](OC3=O)CNC(=O)C.OC
Title of publication	The Discovery of a Conformationally Constrained Oxazolidinone with Improved Safety and Efficacy Profiles for the Treatment of Multidrug-Resistant Tuberculosis.
Authors of publication	Zhao, Hongyi; Wang, Bin; Fu, Lei; Li, Gang; Lu, Haijia; Liu, Yuke; Sheng, Li; Li, Yan; Zhang, Baoxi; Lu, Yang; Ma, Chen; Huang, Haihong; Zhang, Dongfeng; Lu, Yu
Journal of publication	Journal of medicinal chemistry
Year of publication	2020
a	12.14978 ± 0.00017 Å
b	26.7382 ± 0.0003 Å
c	23.8054 ± 0.0002 Å
α	90°
β	94.0929 ± 0.001°
γ	90°
Cell volume	7713.78 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0814
Residual factor for significantly intense reflections	0.0553
Weighted residual factors for significantly intense reflections	0.1461
Weighted residual factors for all reflections included in the refinement	0.1723
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1558788.cif
275856	2022-06-07	cif/1: Fixing Z values and formulae	1558788.cif
254840	2020-08-06	cif/ Adding structures of 1558788 via cif-deposit CGI script.	1558788.cif