Information card for entry 2000722

Structure parameters

• Chemical name: 4-methoxycarbonyl-8,9-methylenedioxy-1,2,5,6,10b-pentahydro-2- oxobenzo[d]cyclopen[b]azepine
• Formula: C16 H15 N O5
• Calculated formula: C16 H15 N O5
• SMILES: O=C1CC2C(=C1)N(CCc1cc3OCOc3cc21)C(=O)OC
• Title of publication: Methyl 1,2,4,5,6,10b-hexahydro-8,9-methylenedioxy-2-oxobenzo[<i>d</i>]cyclopenta[<i>b</i>]azepine-4-carboxylate
• Authors of publication: Robinson, P. D.; Hua, D. H.; Hong, Y.; Miao, S. W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1992
• Journal volume: 48
• Journal issue: 8
• Pages of publication: 1549 - 1551
• a: 8.81 ± 0.002 Å
• b: 9.231 ± 0.003 Å
• c: 9.34 ± 0.002 Å
• α: 84.48 ± 0.02°
• β: 75.88 ± 0.02°
• γ: 66.49 ± 0.02°
• Cell volume: 675.5 ± 0.3 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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 significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.047
• Goodness-of-fit parameter for significantly intense reflections: 1.32
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No