Crystallography Open Database

Information card for entry 8107170

Preview

Coordinates	8107170.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H27 Cl N2 O3
Calculated formula	C22 H27 Cl N2 O3
SMILES	c12ccccc1[nH]c1c2C[C@H](C(=O)OC)[NH2+][C@H]1c1ccc(cc1)C(C)C.[Cl-].O
Title of publication	The crystal structure of (1S,3R)-1-(4-isopropylphenyl)-3-(methoxycarbonyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-iumchloride monohydrate, C22H27ClN2O3
Authors of publication	Zhang, Jingxiao; Gu, Miao; Bai, Xinyu
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2022
Journal volume	237
Journal issue	4
Pages of publication	619 - 621
a	8.6797 ± 0.0003 Å
b	9.8809 ± 0.0003 Å
c	24.7824 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2125.42 ± 0.12 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 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	0.0788
Residual factor for significantly intense reflections	0.0478
Weighted residual factors for significantly intense reflections	0.093
Weighted residual factors for all reflections included in the refinement	0.1082
Goodness-of-fit parameter for all reflections included in the refinement	1.087
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
283653 (current)	2023-05-10	cif/ Adding structures of 8107170 via cif-deposit CGI script.	8107170.cif