Crystallography Open Database

Information card for entry 7245545

Preview

Coordinates	7245545.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H21 Cl4 N O2
Calculated formula	C24 H21 Cl4 N O2
SMILES	Clc1cc2c(n(c3c2C=C(CC(=C3)c2ccccc2)C(=O)OCC)C)cc1.ClC(Cl)Cl
Title of publication	Brønsted acid-catalyzed cascade cyclization: an efficient strategy for divergent synthesis of cyclohepta[b]indole derivatives
Authors of publication	Chen, Shaomin; Chen, Zhiyan; Zhang, Tianjian; Zhao, Bo; You, Bo; Li, Minghao; Gu, Yanlong
Journal of publication	Green Chemistry
Year of publication	2022
Journal volume	24
Journal issue	19
Pages of publication	7376 - 7381
a	15.828 ± 0.0009 Å
b	9.9575 ± 0.0004 Å
c	16.1714 ± 0.0009 Å
α	90°
β	116.785 ± 0.007°
γ	90°
Cell volume	2275.3 ± 0.2 Å³
Cell temperature	169.99 ± 0.1 K
Ambient diffraction temperature	169.99 ± 0.1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1107
Residual factor for significantly intense reflections	0.0866
Weighted residual factors for significantly intense reflections	0.2314
Weighted residual factors for all reflections included in the refinement	0.2709
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
278420 (current)	2022-10-07	cif/ Updating files of 7245545 Original log message: Adding full bibliography for 7245545.cif.	7245545.cif
278094	2022-09-23	cif/ Adding structures of 7245545 via cif-deposit CGI script.	7245545.cif