Crystallography Open Database

Information card for entry 8106204

Preview

Coordinates	8106204.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H21 N3 O2
Calculated formula	C18 H21 N3 O2
SMILES	O=C(Nc1ccccc1)N/N=C(/CCc1ccc(OC)cc1)C
Title of publication	Crystal structure of 1-[(Z)-[4-(4-methoxyphenyl)butan-2-ylidene]amino]-3-phenylurea, C18H21N3O2
Authors of publication	Tan, Ming Yueh; Crouse, Karen A.; Ravoof, Thahira B.S.A.; Tiekink, Edward R.T.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2018
Journal volume	233
Journal issue	3
Pages of publication	525 - 527
a	8.5155 ± 0.0004 Å
b	10.6415 ± 0.0004 Å
c	19.0732 ± 0.001 Å
α	80.918 ± 0.004°
β	89.689 ± 0.004°
γ	80.666 ± 0.004°
Cell volume	1683.74 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0961
Residual factor for significantly intense reflections	0.0553
Weighted residual factors for significantly intense reflections	0.1077
Weighted residual factors for all reflections included in the refinement	0.1333
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
279467 (current)	2022-11-22	cif/ Adding structures of 8106204 via cif-deposit CGI script.	8106204.cif