Crystallography Open Database

Information card for entry 2011051

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Structure parameters

Chemical name	3-Acetyl-4-benzoyl-2-methyl-5-phenyl-3,3a-dihydropyrazolo[2,3-c]pyrimidine- 7(6H)-thione
Formula	C22 H19 N3 O2 S
Calculated formula	C22 H19 N3 O2 S
SMILES	S=C1NC(=C(C(=O)c2ccccc2)[C@@H]2N1N=C(C)[C@H]2C(=O)C)c1ccccc1.S=C1NC(=C(C(=O)c2ccccc2)[C@H]2N1N=C(C)[C@@H]2C(=O)C)c1ccccc1
Title of publication	3-Acetyl-4-benzoyl-2-methyl-5-phenyl-3,3a-dihydropyrazolo[2,3-<i>c</i>]pyrimidine-7(6<i>H</i>)-thione
Authors of publication	Akkurt, Mehmet; Öztürk, Sema; Fun, Hoong-Kun; Altural, Behzat
Journal of publication	Acta Crystallographica Section C
Year of publication	2000
Journal volume	56
Journal issue	6
Pages of publication	e276 - e277
a	6.9505 ± 0.0003 Å
b	21.882 ± 0.0008 Å
c	12.9619 ± 0.0005 Å
α	90°
β	100.239 ± 0.001°
γ	90°
Cell volume	1939.99 ± 0.13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.143
Residual factor for significantly intense reflections	0.061
Weighted residual factors for all reflections	0.152
Weighted residual factors for significantly intense reflections	0.123
Goodness-of-fit parameter for all reflections	0.953
Goodness-of-fit parameter for significantly intense reflections	1.107
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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