Crystallography Open Database

Information card for entry 2020295

2020294 << 2020295 >> 2020296

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Structure parameters

Chemical name	(6<i>RS</i>)-4-Chloro-8-hydroxy-6,11-dimethyl-6,11-dihydro-5<i>H</i>-benzo[<i>b</i>]pyrimido[5,4-<i>f</i>]azepine
Formula	C14 H14 Cl N3 O
Calculated formula	C14 H14 Cl N3 O
SMILES	n1cnc(Cl)c2CC(c3cc(ccc3N(c12)C)O)C
Title of publication	Five closely related 4-chloro-6,11-dihydro-5<i>H</i>-benzo[<i>b</i>]pyrimido[5,4-<i>f</i>]azepines: similar molecular structures but different supramolecular assemblies
Authors of publication	Acosta, Lina M.; Jurado, Jorge; Palma, Alirio; Cobo, Justo; Glidewell, Christopher
Journal of publication	Acta Crystallographica Section C
Year of publication	2015
Journal volume	71
Journal issue	12
a	8.0251 ± 0.0007 Å
b	21.551 ± 0.0017 Å
c	8.0709 ± 0.0006 Å
α	90°
β	116.216 ± 0.006°
γ	90°
Cell volume	1252.27 ± 0.19 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
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	0.0729
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.0937
Weighted residual factors for all reflections included in the refinement	0.104
Goodness-of-fit parameter for all reflections included in the refinement	1.136
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181872 (current)	2016-04-06	hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/02	2020295.cif 2020295.hkl
170285	2015-11-14	cif/ hkl/ Adding structures of 2020294, 2020295, 2020296, 2020297 via cif-deposit CGI script.	2020295.cif 2020295.hkl