Crystallography Open Database

Information card for entry 8106953

Preview

Coordinates	8106953.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	prop-2-en-1-yl-2-oxo-2<i>H</i>-1-benzopyran-3-carboxylate
Formula	C13 H10 O4
Calculated formula	C13 H10 O4
Title of publication	Crystal structure of prop-2-en-1-yl 2-oxo-2H-1-benzopyran-3-carboxylate, C13H10O4
Authors of publication	Škoch, Karel; Císařová, Ivana; Štěpnička, Petr
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	2
Pages of publication	609 - 611
a	9.3751 ± 0.0002 Å
b	17.334 ± 0.0003 Å
c	13.3828 ± 0.0002 Å
α	90°
β	98.46 ± 0.001°
γ	90°
Cell volume	2151.15 ± 0.07 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
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	0.0477
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.0995
Weighted residual factors for all reflections included in the refinement	0.1065
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
288183 (current)	2023-12-08	cod/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data names replacement file from cod-tools revision 9827. This change affected only the misspelt variants of the '_atom_site_symmetry_multiplicity' data name.	8106953.cif
282004	2023-03-23	cif/ Adding structures of 8106953 via cif-deposit CGI script.	8106953.cif