Crystallography Open Database

Information card for entry 2022266

2022265 << 2022266 >> 2022267

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Structure parameters

Common name	Bedaqulinium 3-carboxyprop-2-enoate
Chemical name	[4-(6-Bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-(naphthalen-1-yl)-4-phenylbutyl]dimethylazanium 3-carboxyprop-2-enoate
Formula	C36 H35 Br N2 O6
Calculated formula	C36 H35 Br N2 O6
SMILES	Brc1cc2cc([C@H]([C@@](O)(CC[NH+](C)C)c3cccc4ccccc34)c3ccccc3)c(OC)nc2cc1.[O-]C(=O)/C=C/C(=O)O
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	16.4556 ± 0.0006 Å
b	10.3205 ± 0.0003 Å
c	20.1636 ± 0.0008 Å
α	90°
β	109.183 ± 0.0015°
γ	90°
Cell volume	3234.2 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0664
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.1067
Weighted residual factors for all reflections included in the refinement	0.1174
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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.	2022266.cif 2022266.hkl