Crystallography Open Database

Information card for entry 2007778

2007777 << 2007778 >> 2007779

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Coordinates	2007778.cif
Original IUCr paper	HTML

Structure parameters

Formula	C22 H17 Cl N2
Calculated formula	C22 H17 Cl N2
SMILES	Clc1ccccc1C(n1cncc1)(c1ccccc1)c1ccccc1
Title of publication	The Antifungal Drug Clotrimazole
Authors of publication	Song, Hyun; Shin, Hyun-So
Journal of publication	Acta Crystallographica Section C
Year of publication	1998
Journal volume	54
Journal issue	11
Pages of publication	1675 - 1677
a	8.759 ± 0.0005 Å
b	10.554 ± 0.0012 Å
c	10.6064 ± 0.0014 Å
α	114.116 ± 0.014°
β	96.957 ± 0.007°
γ	97.535 ± 0.007°
Cell volume	870.48 ± 0.19 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0521
Residual factor for significantly intense reflections	0.037
Weighted residual factors for all reflections	0.0923
Weighted residual factors for significantly intense reflections	0.086
Goodness-of-fit parameter for all reflections	1.01
Goodness-of-fit parameter for significantly intense reflections	1.06
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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