Crystallography Open Database

Information card for entry 7158142

Preview

Coordinates	7158142.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H27 Cl2 N O4
Calculated formula	C34 H27 Cl2 N O4
SMILES	c12ccccc1c1c(c(C(=O)OCC)c(c(c1c1cc(ccc1)Cl)C1=CC(CC(=O)O1)(C)C)c1cccc(c1)Cl)[nH]2
Title of publication	Diastereoselective synthesis of spiro[carbazole-3,5'-pyrimidines] and spiro[carbazole-3,1'-cyclohexanes] <i>via</i> four-component reaction.
Authors of publication	Zhan, Shao-Cong; Fang, Ren-Jie; Sun, Jing; Yan, Chao-Guo
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	28
Pages of publication	6322 - 6327
a	10.7954 ± 0.0011 Å
b	11.0062 ± 0.001 Å
c	13.5566 ± 0.0012 Å
α	68.256 ± 0.003°
β	87.382 ± 0.003°
γ	86.599 ± 0.003°
Cell volume	1493 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1288
Residual factor for significantly intense reflections	0.0788
Weighted residual factors for significantly intense reflections	0.2039
Weighted residual factors for all reflections included in the refinement	0.2348
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
268954 (current)	2021-09-06	cif/ Updating files of 7158139, 7158140, 7158141, 7158142, 7158143, 7158144, 7158145, 7158146, 7158147, 7158148 Original log message: Adding full bibliography for 7158139--7158148.cif.	7158142.cif
266671	2021-06-25	cif/ Adding structures of 7158139, 7158140, 7158141, 7158142, 7158143, 7158144, 7158145, 7158146, 7158147, 7158148 via cif-deposit CGI script.	7158142.cif