Information card for entry 2006458

Structure parameters

• Chemical name: 6a,7-dihydro-2,6-dimethyl-7-phenyl- 6H-chromeno[4,3-d][1,2,4]triazolo[1,5-a] pyrimidine-6a-ol
• Formula: C20 H18 N4 O2
• Calculated formula: C20 H18 N4 O2
• SMILES: c1c2c(ccc1C)O[C@@H]([C@]1([C@H](n3ncnc3N=C21)c1ccccc1)O)C.c1c2c(ccc1C)O[C@H]([C@@]1([C@@H](n3ncnc3N=C21)c1ccccc1)O)C
• Title of publication: 6a,7-Dihydro-2,6-dimethyl-7-phenyl-6<i>H</i>-chromeno[4,3-<i>d</i>]-1,2,4-triazolo[1,5-<i>a</i>]pyrimidin-6a-ol
• Authors of publication: Kovalevsky, A. Yu.; Chebanov, V. A.; Desenko, S. M.; Komykhov, S. A.; Orlov, V. D.; Shishkin, O. V.; Meier, H.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 9
• Pages of publication: 1356 - 1357
• a: 10.77 ± 0.002 Å
• b: 10.045 ± 0.002 Å
• c: 16.499 ± 0.004 Å
• α: 90°
• β: 105.07 ± 0.02°
• γ: 90°
• Cell volume: 1723.6 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.091
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for all reflections: 0.201
• Weighted residual factors for significantly intense reflections: 0.108
• Goodness-of-fit parameter for all reflections: 1.152
• Goodness-of-fit parameter for significantly intense reflections: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No