Crystallography Open Database

Information card for entry 7157801

Preview

Coordinates	7157801.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H12 Cl2 O4
Calculated formula	C15 H12 Cl2 O4
SMILES	Clc1c2OCC(C(=O)c2cc(Cl)c1)(C(=O)C)C(=C)C(=O)C
Title of publication	A phosphine-mediated domino sequence of salicylaldehyde with but-3-yn-2-one: rapid access to chromanone.
Authors of publication	Xie, Zhen-Zhen; Deng, Zhi-Xiong; Zheng, Yu; Chen, Yan-Shan; Xiao, Jun-An; Chen, Kai; Xiang, Hao-Yue; Yang, Hua
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	43
Pages of publication	8916 - 8920
a	11.3742 ± 0.0004 Å
b	18.028 ± 0.0007 Å
c	7.5166 ± 0.0003 Å
α	90°
β	106.736 ± 0.002°
γ	90°
Cell volume	1476.02 ± 0.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0527
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.1268
Weighted residual factors for all reflections included in the refinement	0.1359
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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	7157801.cif
259565	2020-12-05	cif/ Adding structures of 7157801 via cif-deposit CGI script.	7157801.cif