Crystallography Open Database

Information card for entry 4036333

Preview

Coordinates	4036333.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H11 N O
Calculated formula	C14 H11 N O
SMILES	O=C1/C(=C/c2[nH]ccc2)Cc2ccccc12
Title of publication	Molecular Structure and Photoinduced Intramolecular Hydrogen Bonding in 2-Pyrrolylmethylidene Cycloalkanones.
Authors of publication	Sigalov, Mark; Shainyan, Bagrat; Chipanina, Nina; Oznobikhina, Larisa; Strashnikova, Natalia; Sterkhova, Irina
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	21
Pages of publication	10521 - 10535
a	12.0888 ± 0.0008 Å
b	5.8043 ± 0.0004 Å
c	15.2224 ± 0.001 Å
α	90°
β	108.199 ± 0.002°
γ	90°
Cell volume	1014.68 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0529
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.1135
Weighted residual factors for all reflections included in the refinement	0.119
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
234564 (current)	2019-11-23	cif/ Adding structures of 4036333 via cif-deposit CGI script.	4036333.cif