Crystallography Open Database

Information card for entry 8107382

Preview

Coordinates	8107382.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H18 Br Cl N2 O
Calculated formula	C18 H18 Br Cl N2 O
SMILES	BrCCCn1c(COc2ccc(cc2)Cl)nc2c(C)cccc12
Title of publication	Crystal structure of 1-(3-bromopropyl)-2-((4-chlorophenoxy)methyl)-4-methyl-1H-benzo[d]imidazole, C18H18BrClN2O
Authors of publication	Yu Wen, Ya-Huan; Zhang, Pin; Liu, Bin
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	2
Pages of publication	163 - 164
a	9.0583 ± 0.0004 Å
b	9.2694 ± 0.0004 Å
c	11.1183 ± 0.0004 Å
α	83.112 ± 0.001°
β	72.259 ± 0.001°
γ	73.94 ± 0.001°
Cell volume	853.8 ± 0.06 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0546
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.0854
Weighted residual factors for all reflections included in the refinement	0.0969
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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