Information card for entry 1502532

Structure parameters

• Formula: C21 H26 N2 O2
• Calculated formula: C21 H26 N2 O2
• SMILES: O=C(OCC)C[C@@H]1[C@]2(N(CCc3c2[nH]c2c3cccc2)CC\1=C\C)C.O=C(OCC)C[C@H]1[C@@]2(N(CCc3c2[nH]c2c3cccc2)CC\1=C\C)C
• Title of publication: Fast and protecting-group-free synthesis of (±)-subincanadine C.
• Authors of publication: Yu, Fangmiao; Cheng, Bin; Zhai, Hongbin
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 21
• Pages of publication: 5782 - 5783
• a: 10.3739 ± 0.001 Å
• b: 15.4972 ± 0.0014 Å
• c: 11.9293 ± 0.0011 Å
• α: 90°
• β: 102.157 ± 0.002°
• γ: 90°
• Cell volume: 1874.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1418
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 0.846
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No