Crystallography Open Database

Information card for entry 8107439

Preview

Coordinates	8107439.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H21 Cl N2 O5
Calculated formula	C23 H21 Cl N2 O5
SMILES	c1cccc2c1[nH]c1c2C[C@H](C(=O)OC)N([C@H]1c1ccc(cc1)C(=O)OC)C(=O)CCl
Title of publication	Crystal structure of methyl 2-(2-chloroacetyl)-1-(4-(methoxycarbonyl)phenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b] indole-3-carboxylate, C23H21ClN2O5
Authors of publication	Xu, Xiaona; Zhu, Zhoujing; Liu, Bin
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	2
Pages of publication	355 - 357
a	9.191 ± 0.003 Å
b	10.725 ± 0.005 Å
c	11.239 ± 0.001 Å
α	90°
β	109.869 ± 0.013°
γ	90°
Cell volume	1041.9 ± 0.6 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 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	0.0951
Residual factor for significantly intense reflections	0.0609
Weighted residual factors for significantly intense reflections	0.1472
Weighted residual factors for all reflections included in the refinement	0.1695
Goodness-of-fit parameter for all reflections included in the refinement	0.982
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
285036 (current)	2023-07-06	cif/ Adding structures of 8107439 via cif-deposit CGI script.	8107439.cif