Crystallography Open Database

Information card for entry 4516191

Preview

Coordinates	4516191.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H11 Cl N2
Calculated formula	C14 H11 Cl N2
SMILES	Clc1n2c(nc1c1ccccc1)cc(cc2)C
Title of publication	Environment-Friendly Protocol for the Chlorination of Imidazoheterocycles by Chloramine-T.
Authors of publication	Dey, Amrita; Singsardar, Mukta; Sarkar, Rajib; Hajra, Alakananda
Journal of publication	ACS omega
Year of publication	2018
Journal volume	3
Journal issue	3
Pages of publication	3513 - 3521
a	10.914 ± 0.0015 Å
b	11.6724 ± 0.0017 Å
c	9.8263 ± 0.0015 Å
α	90°
β	106.975 ± 0.006°
γ	90°
Cell volume	1197.3 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.0959
Residual factor for significantly intense reflections	0.056
Weighted residual factors for significantly intense reflections	0.1356
Weighted residual factors for all reflections included in the refinement	0.1689
Goodness-of-fit parameter for all reflections included in the refinement	0.848
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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