Information card for entry 2207671

Structure parameters

• Chemical name: (S)-(-)-2,3-methylenedioxy-8-oxoberbine
• Formula: C18 H15 N O3
• Calculated formula: C18 H15 N O3
• SMILES: O1c2cc3c(cc2OC1)CCN1C(=O)c2ccccc2C[C@@H]31
• Title of publication: (<i>S</i>)-(–)-2,3-Methylenedioxy-8-oxoberbine
• Authors of publication: Gzella, Andrzej; Chrzanowska, Maria; Dreas, Agnieszka
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: o4001 - o4003
• a: 7.3551 ± 0.0019 Å
• b: 9.2458 ± 0.0012 Å
• c: 20.332 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1382.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No