Crystallography Open Database

Information card for entry 7225194

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Structure parameters

Formula	C10 H9 Br O3
Calculated formula	C10 H9 Br O3
SMILES	Brc1ccc(OC)c(c1)/C=C\C(=O)O
Title of publication	Solid-state photochemistry of cis-cinnamic acids: a competition between [2 + 2] addition and cis–trans isomerization
Authors of publication	Veerakanellore, Giri Babu; Captain, Burjor; Ramamurthy, V.
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	25
Pages of publication	4708
a	15.7172 ± 0.0009 Å
b	4.0206 ± 0.0002 Å
c	17.5023 ± 0.001 Å
α	90°
β	114.595 ± 0.001°
γ	90°
Cell volume	1005.67 ± 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0529
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0912
Weighted residual factors for all reflections included in the refinement	0.1001
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7225194.cif
185212	2016-08-07	cif/ Updating files of 7225194, 7225195, 7225196, 7225197, 7225198, 7225199, 7225200, 7225201, 7225202 Original log message: Adding full bibliography for 7225194--7225202.cif.	7225194.cif
182890	2016-05-12	cif/ Adding structures of 7225194, 7225195, 7225196, 7225197, 7225198, 7225199, 7225200, 7225201, 7225202 via cif-deposit CGI script.	7225194.cif