Crystallography Open Database

Information card for entry 4130608

Preview

Coordinates	4130608.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H15 N O3
Calculated formula	C15 H15 N O3
SMILES	O(C)c1ccc(/N=C/c2c(O)c(OC)ccc2)cc1
Title of publication	Mechanically Flexible Organic Crystals Achieved by Introducing Weak Interactions in Structure: Supramolecular Shape Synthons.
Authors of publication	Krishna, Gamidi Rama; Devarapalli, Ramesh; Lal, Garima; Reddy, C. Malla
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	41
Pages of publication	13561 - 13567
a	4.8497 ± 0.0005 Å
b	12.3971 ± 0.0011 Å
c	22.147 ± 0.002 Å
α	77.914 ± 0.006°
β	87.481 ± 0.006°
γ	85.096 ± 0.005°
Cell volume	1296.8 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.087
Residual factor for significantly intense reflections	0.0676
Weighted residual factors for significantly intense reflections	0.158
Weighted residual factors for all reflections included in the refinement	0.1724
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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
241009 (current)	2019-11-25	cif/ Adding structures of 4130608 via cif-deposit CGI script.	4130608.cif