Information card for entry 1502478

Structure parameters

• Formula: C18 H18 N2 O
• Calculated formula: C18 H18 N2 O
• SMILES: [nH]1c2[C@H]3N4[C@@H](Cc2c2ccccc12)C(=O)[C@@H](C3)C(=C)[C@@H]4C
• Title of publication: Regiospecific, enantiospecific total synthesis of C-19 methyl substituted sarpagine alkaloids dihydroperaksine-17-al and dihydroperaksine.
• Authors of publication: Edwankar, Rahul V.; Edwankar, Chitra R.; Deschamps, Jeffrey; Cook, James M.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 19
• Pages of publication: 5216 - 5219
• a: 9.821 ± 0.004 Å
• b: 7.317 ± 0.003 Å
• c: 10.846 ± 0.004 Å
• α: 90°
• β: 108.497 ± 0.005°
• γ: 90°
• Cell volume: 739.1 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0613
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.144
• Weighted residual factors for all reflections included in the refinement: 0.1507
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No