Crystallography Open Database

Information card for entry 7155282

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Structure parameters

Formula	C15 H14 Cl2 O4
Calculated formula	C15 H14 Cl2 O4
SMILES	C=C(OC)[C@@]1(OC)[C@]2(Cl)c3c(OC(=O)[C@]2(Cl)C1)cccc3.C=C(OC)[C@]1(OC)[C@@]2(Cl)c3c(OC(=O)[C@@]2(Cl)C1)cccc3
Title of publication	A metal-free one-pot synthesis of benzo[c]chromen-6-ones from 3,4-dichlorocoumarins and butadienes using tandem photo-thermal-photo reactions.
Authors of publication	Zhang, Yan; Tian, Yan; Xiang, Pei; Huang, Ning; Wang, Jianyi; Xu, Jian-Hua; Zhang, Min
Journal of publication	Organic & biomolecular chemistry
Year of publication	2016
Journal volume	14
Journal issue	41
Pages of publication	9874 - 9882
a	13.0766 ± 0.0003 Å
b	8.0857 ± 0.0002 Å
c	14.076 ± 0.0004 Å
α	90°
β	90.35 ± 0.002°
γ	90°
Cell volume	1488.28 ± 0.07 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	0.0445
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0955
Weighted residual factors for all reflections included in the refinement	0.1005
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7155282.cif
188284	2016-11-08	cif/ Updating files of 7155282, 7155283 Original log message: Adding full bibliography for 7155282--7155283.cif.	7155282.cif
186622	2016-09-17	cif/ Adding structures of 7155282, 7155283 via cif-deposit CGI script.	7155282.cif