Crystallography Open Database

Information card for entry 8107369

Preview

Coordinates	8107369.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H19 Br N2 O
Calculated formula	C14 H19 Br N2 O
SMILES	Brc1ccc(NC(=O)NC2CCCCCC2)cc1
Title of publication	The crystal structure of 1-(4-bromophenyl)-3-cycloheptylurea, C14H19BrN2O
Authors of publication	Gao, Kai; Zha, Su-E.; Liu, Chang-Ying; Wang, Qiao-Juan; Wang, Er-Qiang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	1
Pages of publication	117 - 118
a	12.9782 ± 0.0008 Å
b	9.1447 ± 0.0006 Å
c	11.8842 ± 0.0008 Å
α	90°
β	98.214 ± 0.006°
γ	90°
Cell volume	1395.97 ± 0.16 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.1202
Residual factor for significantly intense reflections	0.0637
Weighted residual factors for significantly intense reflections	0.1569
Weighted residual factors for all reflections included in the refinement	0.1876
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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