Information card for entry 2101002

Structure parameters

• Formula: C21 H14 Cl N3 O2
• Calculated formula: C21 H14 Cl N3 O2
• SMILES: n1c(n(c(=O)c2ccccc12)c1ccccc1Cl)CC(=O)c1ccncc1
• Title of publication: Structural and molecular modeling studies of quinazolinone anticonvulsants
• Authors of publication: Duke, N. E. C.; Codding, P. W.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 4
• Pages of publication: 719 - 726
• a: 10.9354 ± 0.0006 Å
• b: 14.502 ± 0.001 Å
• c: 13.019 ± 0.001 Å
• α: 90°
• β: 114.481 ± 0.004°
• γ: 90°
• Cell volume: 1879 ± 0.2 ų
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: Cu
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No