Crystallography Open Database

Information card for entry 1529393

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Structure parameters

Formula	C25 H24 Cl N O5
Calculated formula	C25 H24 Cl N O5
SMILES	Clc1ccc2n(c3c(c2c1)[C@@H](CC(C3=C)(C(=O)OC)C(=O)OC)c1ccc(OC)cc1)C
Title of publication	One-Pot Catalytic Asymmetric Synthesis of Tetrahydrocarbazoles.
Authors of publication	Liu, Qiong-Jie; Yan, Wen-Guang; Wang, Lijia; Zhang, X. Peter; Tang, Yong
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	16
Pages of publication	4014 - 4017
a	6.9051 ± 0.0007 Å
b	18.0332 ± 0.0019 Å
c	18.2794 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	2276.2 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0504
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.0909
Weighted residual factors for all reflections included in the refinement	0.0989
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
301777 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure.	1529393.cif
154777	2015-09-06	cif/ Updating files of 1529393 Original log message: Adding full bibliography for 1529393.cif.	1529393.cif
153412	2015-08-14	cif/ Adding structures of 1529393 via cif-deposit CGI script.	1529393.cif