Crystallography Open Database

Information card for entry 2241649

Preview

Coordinates	2241649.cif
Structure factors	2241649.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	(1<i>S</i>,2<i>R</i>)-7-Benzyloxy-2-methyl-3-tosyl-2,3,4,5-tetrahydro-1<i>H</i>-3-benzazepin-1-ol
Formula	C25 H27 N O4 S
Calculated formula	C25 H27 N O4 S
SMILES	[C@H]1([C@H](N(CCc2cc(ccc12)OCc1ccccc1)S(=O)(=O)c1ccc(C)cc1)C)O.[C@@H]1([C@@H](N(CCc2cc(ccc12)OCc1ccccc1)S(=O)(=O)c1ccc(C)cc1)C)O
Title of publication	Crystal structure of (1<i>S</i>,2<i>R</i>)-7-benzyloxy-2-methyl-3-tosyl-2,3,4,5-tetrahydro-1<i>H</i>-3-benzazepin-1-ol: elucidation of the relative configuration of potent allosteric GluN2B selective NMDA receptor antagonists
Authors of publication	Tewes, Bastian; Frehland, Bastian; Fröhlich, Roland; Wünsch, Bernhard
Journal of publication	Acta Crystallographica Section E
Year of publication	2016
Journal volume	72
Journal issue	5
Pages of publication	683 - 686
a	7.5071 ± 0.0002 Å
b	23.6113 ± 0.0008 Å
c	24.518 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	4345.9 ± 0.2 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0625
Residual factor for significantly intense reflections	0.0576
Weighted residual factors for significantly intense reflections	0.1467
Weighted residual factors for all reflections included in the refinement	0.1506
Goodness-of-fit parameter for all reflections included in the refinement	1.101
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
182291 (current)	2016-04-28	cif/ hkl/ Adding structures of 2241649 via cif-deposit CGI script.	2241649.cif 2241649.hkl