Information card for entry 8102014

Structure parameters

• Chemical name: sinoacutine
• Formula: C19 H21 N O4
• Calculated formula: C19 H21 N O4
• SMILES: O(c1ccc2C[C@@H]3N(CC[C@]4(C=C(OC)C(=O)C=C34)c2c1O)C)C
• Title of publication: Refinement of the crystal structure of sinoacutine, C~19~H~21~NO~4~
• Authors of publication: Wang, X.-L.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2006
• Journal volume: 221
• Journal issue: 3
• Pages of publication: 361 - 362
• a: 10.817 ± 0.002 Å
• b: 11.463 ± 0.002 Å
• c: 13.025 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1615 ± 0.5 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.0592
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No