Crystallography Open Database

Information card for entry 2239088

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Structure parameters

Chemical name	(<i>E</i>)-3-[(Dimethylamino)methylidene]-4-phenyl-1-(prop-2-ynyl)-1<i>H</i>-1,5-benzodiazepin-2(3<i>H</i>)-one
Formula	C21 H19 N3 O
Calculated formula	C21 H19 N3 O
SMILES	C#CCN1C(=O)/C(=C/N(C)C)C(=Nc2c1cccc2)c1ccccc1
Title of publication	(<i>E</i>)-3-[(Dimethylamino)methylidene]-4-phenyl-1-(prop-2-ynyl)-1<i>H</i>-1,5-benzodiazepin-2(3<i>H</i>)-one
Authors of publication	Loughzail, Mohamed; Baouid, Abdesselam; Almeida Paz, Filipe A.; Cavaleiro, José A. S.; Soumhi, El Hassane
Journal of publication	Acta Crystallographica Section E
Year of publication	2014
Journal volume	70
Journal issue	1
Pages of publication	o32
a	12.8122 ± 0.001 Å
b	13.9317 ± 0.0012 Å
c	19.7795 ± 0.0014 Å
α	90°
β	94.647 ± 0.003°
γ	90°
Cell volume	3519 ± 0.5 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0515
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.0912
Weighted residual factors for all reflections included in the refinement	0.0989
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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