Crystallography Open Database

Information card for entry 2200826

2200825 << 2200826 >> 2200827

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Coordinates	Coordinates are not available: file is not found.
Structure factors	2200826.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	8-Chloro-6-(3-dimethylaminopropylamino)-11H-pyrido[2,3-b][1,4]benzodiazepine
Formula	C17 H20 Cl N5
Calculated formula	C17 H20 Cl N5
SMILES	c1(ccc2Nc3ncccc3N=C(c2c1)NCCCN(C)C)Cl
Title of publication	8-Chloro-6-(3-dimethylaminopropylamino)-11<i>H</i>-pyrido[2,3-<i>b</i>][1,4]benzodiazepine
Authors of publication	Dupont, Léon; Eyrolles, Laurence; Evrard, Guy; Delarge, Jacques; Liégeois, Jean-François
Journal of publication	Acta Crystallographica Section E
Year of publication	2002
Journal volume	58
Journal issue	1
Pages of publication	o69 - o71
a	9.001 ± 0.001 Å
b	20.421 ± 0.003 Å
c	9.935 ± 0.001 Å
α	90°
β	109.545 ± 0.006°
γ	90°
Cell volume	1720.9 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0511
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.1137
Weighted residual factors for all reflections included in the refinement	0.1216
Goodness-of-fit parameter for all reflections included in the refinement	1.11
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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