Crystallography Open Database

Information card for entry 7234393

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Structure parameters

Formula	C10 H7 N O3
Calculated formula	C10 H7 N O3
Title of publication	Hydrogen bonding vs stacking interaction in the crystals of the simplest coumarin derivatives: study from the energetic viewpoint
Authors of publication	Shishkina, Svitlana V.; Konovalova, Irina S.; Kovalenko, Sergiy Mykolayovich; Trostianko , Pavlo V.; Geleverya, Anna O.; Bunyatyan, Natalya D.
Journal of publication	CrystEngComm
Year of publication	2019
a	4.763 ± 0.0002 Å
b	14.344 ± 0.0009 Å
c	12.3505 ± 0.0007 Å
α	90°
β	95.601 ± 0.005°
γ	90°
Cell volume	839.76 ± 0.08 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0545
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.1214
Weighted residual factors for all reflections included in the refinement	0.1307
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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
301866 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure.	7234393.cif
219101	2019-10-05	cif/ Adding structures of 7234391, 7234392, 7234393, 7234394 via cif-deposit CGI script.	7234393.cif