Crystallography Open Database

Information card for entry 8106713

Preview

Coordinates	8106713.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H14 N2 O2
Calculated formula	C19 H14 N2 O2
SMILES	c1ccccc1C(=O)[C@@H]1[C@H](C1(C#N)C#N)c1ccc(cc1)OC.c1ccccc1C(=O)[C@H]1[C@@H](C1(C#N)C#N)c1ccc(cc1)OC
Title of publication	Crystal structure of 2-benzoyl-3-(4-methoxyphenyl)cyclopropane-1,1-dicarbonitrile, C19H14N2O2
Authors of publication	You, Changming; Wang, Changqing
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2017
Journal volume	232
Journal issue	6
Pages of publication	897 - 898
a	19.8907 ± 0.0008 Å
b	12.086 ± 0.0005 Å
c	15.526 ± 0.0007 Å
α	90°
β	120.588 ± 0.001°
γ	90°
Cell volume	3213.1 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.095
Residual factor for significantly intense reflections	0.0504
Weighted residual factors for significantly intense reflections	0.1181
Weighted residual factors for all reflections included in the refinement	0.1426
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
280814 (current)	2023-02-08	cif/ Adding structures of 8106713 via cif-deposit CGI script.	8106713.cif