Information card for entry 4037337

Structure parameters

• Formula: C19 H17 N O4
• Calculated formula: C19 H17 N O4
• SMILES: O1[C@@H]2[C@]3(N(CCc4cc(OC)c(O)c(c34)c3c2cccc3)C1=O)C.O1[C@H]2[C@@]3(N(CCc4cc(OC)c(O)c(c34)c3c2cccc3)C1=O)C
• Title of publication: Access to 6a-Alkyl Aporphines: Synthesis of (±)-N-Methylguattescidine.
• Authors of publication: Ku, Angela F.; Cuny, Gregory D.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 20
• Pages of publication: 10062 - 10070
• a: 12.1383 ± 0.0002 Å
• b: 18.1897 ± 0.0004 Å
• c: 7.0365 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1553.6 ± 0.06 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0205
• Residual factor for significantly intense reflections: 0.0203
• Weighted residual factors for significantly intense reflections: 0.0537
• Weighted residual factors for all reflections included in the refinement: 0.0541
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No