Crystallography Open Database

Information card for entry 2241651

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Structure parameters

Chemical name	(1<i>S</i>,2<i>R</i>)-7-Methoxy-2-methyl-3-(4-phenylbutyl)-2,3,4,5-tetrahydro-1<i>H</i>-3-benzazepin-1-ol
Formula	C22 H29 N O2
Calculated formula	C22 H29 N O2
SMILES	[C@H]1([C@H](N(CCc2cc(ccc12)OC)CCCCc1ccccc1)C)O.[C@@H]1([C@@H](N(CCc2cc(ccc12)OC)CCCCc1ccccc1)C)O
Title of publication	Novel GluN2B selective NMDA receptor antagonists: relative configuration of 7-methoxy-2-methyl-2,3,4,5-tetrahydro-1<i>H</i>-3-benzazepin-1-ols
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	687 - 691
a	10.3594 ± 0.0002 Å
b	18.8246 ± 0.0004 Å
c	10.9981 ± 0.0003 Å
α	90°
β	117.889 ± 0.001°
γ	90°
Cell volume	1895.65 ± 0.08 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0476
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for significantly intense reflections	0.1151
Weighted residual factors for all reflections included in the refinement	0.1176
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301807 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure.	2241651.cif
182293	2016-04-28	cif/ hkl/ Adding structures of 2241651, 2241652 via cif-deposit CGI script.	2241651.cif