Crystallography Open Database

Information card for entry 2012746

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Structure parameters

Common name	4-Oxo-4,5-dihydropyrazolo[3,4-d]pyrimidine
Chemical name	6-methylsulfanyl-1-(3-phenylpropyl)-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidine- 4-one
Formula	C15 H16 N4 O S
Calculated formula	C15 H16 N4 O S
SMILES	n1(ncc2c(=O)[nH]c(nc12)SC)CCCc1ccccc1
Title of publication	A dimeric layered structure of a 4-oxo-4,5-dihydro-1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidine compound
Authors of publication	Avasthi, Kamlakar; Rawat, Diwan S.; Sarkhel, Sanjay; Maulik, Prakas R.
Journal of publication	Acta Crystallographica Section C
Year of publication	2002
Journal volume	58
Journal issue	6
Pages of publication	o325 - o327
a	9.4742 ± 0.0008 Å
b	19.287 ± 0.001 Å
c	33.032 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	6035.9 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.064
Residual factor for significantly intense reflections	0.049
Weighted residual factors for significantly intense reflections	0.169
Weighted residual factors for all reflections included in the refinement	0.19
Goodness-of-fit parameter for all reflections included in the refinement	1.523
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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