Crystallography Open Database

Information card for entry 7158139

Preview

Coordinates	7158139.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H33 N3 O5
Calculated formula	C34 H33 N3 O5
SMILES	c12ccccc1c1c([C@H](C(=O)OCC)[C@H](C3([C@@H]1c1ccc(C)cc1)C(=O)N(C)C(=O)N(C)C3=O)c1ccc(C)cc1)[nH]2.c12ccccc1c1c([C@@H](C(=O)OCC)[C@@H](C3([C@H]1c1ccc(C)cc1)C(=O)N(C)C(=O)N(C)C3=O)c1ccc(C)cc1)[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	10.0138 ± 0.0005 Å
b	11.7765 ± 0.0006 Å
c	12.7363 ± 0.0006 Å
α	84.6324 ± 0.0015°
β	78.133 ± 0.0015°
γ	84.1528 ± 0.0016°
Cell volume	1458.14 ± 0.12 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0792
Residual factor for significantly intense reflections	0.0512
Weighted residual factors for significantly intense reflections	0.1208
Weighted residual factors for all reflections included in the refinement	0.1367
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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.	7158139.cif
266671	2021-06-25	cif/ Adding structures of 7158139, 7158140, 7158141, 7158142, 7158143, 7158144, 7158145, 7158146, 7158147, 7158148 via cif-deposit CGI script.	7158139.cif