Crystallography Open Database

Information card for entry 2012758

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Coordinates	2012758.cif
Original IUCr paper	HTML

Structure parameters

Common name	pyrazolo[3,4-d]pyrimidine
Chemical name	5-benzyl-1,7-dimethyl-4,6-dioxo-4,5,6,7-tetrahydropyrazolo[3,4-d]pyrimidine
Formula	C14 H14 N4 O2
Calculated formula	C14 H14 N4 O2
SMILES	n1(ncc2c(=O)n(c(=O)n(c12)C)Cc1ccccc1)C
Title of publication	Isomeric pyrazolo[3,4-<i>d</i>]pyrimidine-based molecules: disappearance of dimerization due to interchanged substitutions
Authors of publication	Avasthi, Kamlakar; Rawat, Diwan S.; Chandra, Tilak; Sharon, Ashoke; Maulik, Prakas R.
Journal of publication	Acta Crystallographica Section C
Year of publication	2002
Journal volume	58
Journal issue	6
Pages of publication	o311 - o313
a	7.476 ± 0.001 Å
b	8.923 ± 0.001 Å
c	10.155 ± 0.001 Å
α	76.68 ± 0.01°
β	89.08 ± 0.01°
γ	80.66 ± 0.01°
Cell volume	650.3 ± 0.13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.054
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.1274
Weighted residual factors for all reflections included in the refinement	0.1343
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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