Crystallography Open Database

Information card for entry 2022265

2022264 << 2022265 >> 2022266

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Structure parameters

Common name	Bedaquline
Chemical name	1-(6-Bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)- 2-(naphthalen-1-yl)-1-phenylbutan-2-ol
Formula	C32 H31 Br N2 O2
Calculated formula	C32 H31 Br N2 O2
SMILES	Brc1cc2cc([C@H]([C@@](O)(CCN(C)C)c3cccc4ccccc34)c3ccccc3)c(OC)nc2cc1
Title of publication	Crystal structures of salts of bedaquiline
Authors of publication	Okezue, Mercy; Smith, Daniel; Zeller, Matthias; Byrn, Stephen R.; Smith, Pamela; Bogandowich-Knipp, Susan; Purcell, Dale K.; Clase, Kari L.
Journal of publication	Acta Crystallographica Section C
Year of publication	2020
Journal volume	76
Journal issue	11
a	11.1584 ± 0.0008 Å
b	13.6425 ± 0.0014 Å
c	36.061 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	5489.5 ± 0.9 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0836
Residual factor for significantly intense reflections	0.0441
Weighted residual factors for significantly intense reflections	0.0985
Weighted residual factors for all reflections included in the refinement	0.1111
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
258573 (current)	2020-10-23	cif/ hkl/ Adding structures of 2022265, 2022266, 2022267, 2022268, 2022269 via cif-deposit CGI script.	2022265.cif 2022265.hkl