Crystallography Open Database

Information card for entry 7224286

Preview

Coordinates	7224286.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H19 N O4
Calculated formula	C18 H19 N O4
SMILES	O(c1cc(/C=C/C(=O)c2c(cccc2)N)cc(OC)c1OC)C
Title of publication	Polymorphism and conformerism in chalcones
Authors of publication	Ramos, Rafael Rodrigues; da Silva, Cameron Capeletti; Guimarães, Freddy Fernandes; Martins, Felipe Terra
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	12
Pages of publication	2144
a	12.713 ± 0.016 Å
b	8.649 ± 0.011 Å
c	15.231 ± 0.019 Å
α	90°
β	103.798 ± 0.015°
γ	90°
Cell volume	1626 ± 4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0618
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for significantly intense reflections	0.1019
Weighted residual factors for all reflections included in the refinement	0.1168
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
181600 (current)	2016-04-05	cif/ Updating files of 7224286, 7224287 Original log message: Adding full bibliography for 7224286--7224287.cif.	7224286.cif
176708	2016-02-18	cif/ Adding structures of 7224286, 7224287 via cif-deposit CGI script.	7224286.cif