Information card for entry 1504607

Structure parameters

• Formula: C17 H20 N2 O2
• Calculated formula: C17 H20 N2 O2
• SMILES: O[C@]12N3C(=O)CC[C@]1(CC)CCCN=C2c1ccccc31.O[C@@]12N3C(=O)CC[C@@]1(CC)CCCN=C2c1ccccc31
• Title of publication: Total synthesis of (+/-)-mersicarpine.
• Authors of publication: Magolan, Jakob; Carson, Cheryl A.; Kerr, Michael A.
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 7
• Pages of publication: 1437 - 1440
• a: 13.7887 ± 0.0003 Å
• b: 8.2013 ± 0.0003 Å
• c: 25.4017 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2872.56 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0912
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No