Crystallography Open Database

Information card for entry 2012524

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Structure parameters

Chemical name	5-(4-Chlorophenyl)-3-methyl-1-phenyl-1,6,7,8- tetrahydropyrazolo[3,4-b][1,4]diazepine
Formula	C19 H17 Cl N4
Calculated formula	C19 H17 Cl N4
Title of publication	Supramolecular hydrogen-bonded hexamers in two 5-aryl-3-methyl-1-phenyl-1,6,7,8-tetrahydropyrazolo[3,4-<i>b</i>][1,4]diazepines
Authors of publication	Low, John Nicolson; Cobo, Justo; Insuasty, Braulio; Insuasty, Henry; Nogueras, Manuel; Sánchez, Adolfo
Journal of publication	Acta Crystallographica Section C
Year of publication	2002
Journal volume	58
Journal issue	2
Pages of publication	o103 - o105
a	9.0066 ± 0.0018 Å
b	17.969 ± 0.004 Å
c	18.007 ± 0.004 Å
α	115.73 ± 0.03°
β	101.02 ± 0.03°
γ	98.83 ± 0.03°
Cell volume	2483 ± 1.3 Å³
Cell temperature	120 ± 1 K
Ambient diffraction temperature	120 ± 1 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	0.1207
Residual factor for significantly intense reflections	0.0822
Weighted residual factors for significantly intense reflections	0.2064
Weighted residual factors for all reflections included in the refinement	0.2263
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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