Crystallography Open Database

Information card for entry 2200002

2200001 << 2200002 >> 2200003

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Structure parameters

Chemical name	2-(4-Chloro-3-methylphenoxy)-3-(4-chlorophenyl)-5-methyl- 8,9,10,11-tetrahydro-1-benzothieno[2',3':2,3]pyrido[4,5-d]pyrimidin-4(3H)-one
Formula	C28 H23 Cl4 N3 O2 S
Calculated formula	C28 H23 Cl4 N3 O2 S
SMILES	C1CCCc2c1sc1c2c2c(c(C)n1)c(=O)n(c(n2)Oc1ccc(c(c1)C)Cl)c1ccc(cc1)Cl.C(Cl)Cl
Title of publication	2-(4-Chloro-3-methylphenoxy)-3-(4-chlorophenyl)-5-methyl-8,9,10,11-tetrahydro-1-benzothieno[2',3':2,3]pyrido[4,3-<i>d</i>]pyrimidin-4(3<i>H</i>)-one dichloromethane solvate
Authors of publication	Liu, Jian-Chao; He, Hong-Wu; Ding, Ming-Wu
Journal of publication	Acta Crystallographica Section E
Year of publication	2005
Journal volume	61
Journal issue	11
Pages of publication	o3686 - o3687
a	18.564 ± 0.003 Å
b	10.6834 ± 0.0017 Å
c	28.51 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	5654.3 ± 1.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1142
Residual factor for significantly intense reflections	0.087
Weighted residual factors for significantly intense reflections	0.195
Weighted residual factors for all reflections included in the refinement	0.2112
Goodness-of-fit parameter for all reflections included in the refinement	1.101
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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