Crystallography Open Database

Information card for entry 4036335

Preview

Coordinates	4036335.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H13 N O
Calculated formula	C15 H13 N O
SMILES	O=C1/C(=C/c2[nH]ccc2)CCc2ccccc12
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	8.3504 ± 0.0006 Å
b	15.777 ± 0.0011 Å
c	8.8718 ± 0.0006 Å
α	90°
β	104.976 ± 0.002°
γ	90°
Cell volume	1129.11 ± 0.14 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	0.106
Residual factor for significantly intense reflections	0.06
Weighted residual factors for significantly intense reflections	0.1351
Weighted residual factors for all reflections included in the refinement	0.1521
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
234566 (current)	2019-11-23	cif/ Adding structures of 4036335 via cif-deposit CGI script.	4036335.cif