Crystallography Open Database

Information card for entry 4130603

Preview

Coordinates	4130603.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H17 N O2
Calculated formula	C16 H17 N O2
SMILES	c1(c(c(ccc1)OC)O)/C=N/c1cc(c(cc1)C)C
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	13.605 ± 0.004 Å
b	7.147 ± 0.003 Å
c	28.422 ± 0.01 Å
α	90°
β	94.298 ± 0.007°
γ	90°
Cell volume	2755.8 ± 1.7 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.2067
Residual factor for significantly intense reflections	0.1201
Weighted residual factors for significantly intense reflections	0.2671
Weighted residual factors for all reflections included in the refinement	0.3025
Goodness-of-fit parameter for all reflections included in the refinement	1.158
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
241004 (current)	2019-11-25	cif/ Adding structures of 4130603 via cif-deposit CGI script.	4130603.cif