Crystallography Open Database

Information card for entry 7158194

Preview

Coordinates	7158194.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H16 O5
Calculated formula	C17 H16 O5
SMILES	O=C([C@]1([C@@H]2C(=CC1)C(=O)Oc1c2cccc1)C(=O)C)OCC.O=C([C@@]1([C@H]2C(=CC1)C(=O)Oc1c2cccc1)C(=O)C)OCC
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	9.97 ± 0.0003 Å
b	11.919 ± 0.0003 Å
c	12.5827 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1495.23 ± 0.08 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.044
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.1198
Weighted residual factors for all reflections included in the refinement	0.1239
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
298328 (current)	2025-03-07	cif/7: Fixing Z values and formulae	7158194.cif
268929	2021-09-06	cif/ Updating files of 7158194, 7158195, 7158196 Original log message: Adding full bibliography for 7158194--7158196.cif.	7158194.cif
267811	2021-07-29	cif/ Adding structures of 7158194, 7158195, 7158196 via cif-deposit CGI script.	7158194.cif