Information card for entry 2101095

Structure parameters

• Formula: C14 H15 Br N3 O2
• Calculated formula: C14 H16 Br N3 O2
• SMILES: BrCCC(=O)Nc1ccc(cc1)C1=NNC(=O)C[C@H]1C
• Title of publication: Crystal and molecular structures of pyridazinone cardiovascular agents
• Authors of publication: Prout, K.; Bannister, C.; Burns, K.; Chen, M.; Warrington, B. H.; Vinter, J. G.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 1
• Pages of publication: 71 - 85
• a: 10.96 ± 0.002 Å
• b: 9.697 ± 0.006 Å
• c: 13.5885 ± 0.0008 Å
• α: 90°
• β: 98.544 ± 0.009°
• γ: 90°
• Cell volume: 1428.1 ± 0.9 ų
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No