Crystallography Open Database

Information card for entry 4130607

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Structure parameters

Formula	C18 H21 N O2
Calculated formula	C18 H21 N O2
SMILES	Oc1c(OC)cccc1/C=N/c1ccc(cc1)C(C)(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	19.4469 ± 0.0005 Å
b	9.7388 ± 0.0003 Å
c	16.3359 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3093.85 ± 0.15 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n 21 a
Hall space group symbol	P -2ac -2n
Residual factor for all reflections	0.0641
Residual factor for significantly intense reflections	0.0519
Weighted residual factors for significantly intense reflections	0.1199
Weighted residual factors for all reflections included in the refinement	0.1279
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4130607.cif
241008	2019-11-25	cif/ Adding structures of 4130607 via cif-deposit CGI script.	4130607.cif