Crystallography Open Database

Information card for entry 7158196

Preview

Coordinates	7158196.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H16 N2 O3
Calculated formula	C21 H16 N2 O3
SMILES	O=C1N(N=C([C@@]21[C@H]1c3ccccc3OC(=O)C1=CC2)C)c1ccccc1.O=C1N(N=C([C@]21[C@@H]1c3ccccc3OC(=O)C1=CC2)C)c1ccccc1
Title of publication	A phosphine-catalysed one-pot domino sequence to access cyclopentene-fused coumarins.
Authors of publication	Chen, Yan-Shan; Zheng, Yu; Chen, Zhi-Jun; Xie, Zhen-Zhen; He, Xian-Chen; Xiao, Jun-An; Chen, Kai; Xiang, Hao-Yue; Yang, Hua
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	32
Pages of publication	7074 - 7080
a	8.9293 ± 0.0005 Å
b	10.0916 ± 0.0006 Å
c	18.8422 ± 0.001 Å
α	90°
β	96.1923 ± 0.0016°
γ	90°
Cell volume	1687.98 ± 0.16 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0622
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.107
Weighted residual factors for all reflections included in the refinement	0.1149
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	0.71076 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
268929 (current)	2021-09-06	cif/ Updating files of 7158194, 7158195, 7158196 Original log message: Adding full bibliography for 7158194--7158196.cif.	7158196.cif
267811	2021-07-29	cif/ Adding structures of 7158194, 7158195, 7158196 via cif-deposit CGI script.	7158196.cif