Information card for entry 8100853

Structure parameters

• Chemical name: 7-phenyl-1,4-diazepin-5-one monohydrate
• Formula: C11 H14 N2 O2
• Calculated formula: C11 H14 N2 O2
• SMILES: O=C1C=C(NCCN1)c1ccccc1.O
• Title of publication: Crystal structure of 7-phenyl-1,4-diazepin-5-one monohydrate, C~11~H~12~N~2~O · H~2~O
• Authors of publication: Chemmache, M.; Essassi, E.M.; Pierrot, M.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2001
• Journal volume: 216
• Journal issue: 1
• Pages of publication: 101 - 102
• a: 7.1014 ± 0.0004 Å
• b: 8.6896 ± 0.0007 Å
• c: 10.1265 ± 0.0008 Å
• α: 70.175 ± 0.003°
• β: 88.517 ± 0.005°
• γ: 66.283 ± 0.004°
• Cell volume: 534.02 ± 0.07 ų
• Cell temperature: 298 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No