Crystallography Open Database

Information card for entry 7158143

Preview

Coordinates	7158143.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H30 Cl N3 O5
Calculated formula	C33 H30 Cl N3 O5
SMILES	c12ccccc1c1c([C@@H](C(=O)OCC)[C@@H](C3([C@H]1c1cc(C)ccc1)C(=O)N(C)C(=O)N(C)C3=O)c1ccc(cc1)Cl)[nH]2.c12ccccc1c1c([C@H](C(=O)OCC)[C@H](C3([C@@H]1c1cc(C)ccc1)C(=O)N(C)C(=O)N(C)C3=O)c1ccc(cc1)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	8.6348 ± 0.0003 Å
b	17.8206 ± 0.0007 Å
c	18.8901 ± 0.0008 Å
α	90°
β	94.7464 ± 0.0013°
γ	90°
Cell volume	2896.8 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0792
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.1118
Weighted residual factors for all reflections included in the refinement	0.1278
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.	7158143.cif
266671	2021-06-25	cif/ Adding structures of 7158139, 7158140, 7158141, 7158142, 7158143, 7158144, 7158145, 7158146, 7158147, 7158148 via cif-deposit CGI script.	7158143.cif