Information card for entry 1506644

Structure parameters

• Formula: C16 H17 N O
• Calculated formula: C16 H17 N O
• SMILES: n1(cc2c3c(cccc13)[C@@H]1CCC[C@H](C2)C1=O)C.n1(cc2c3c(cccc13)[C@H]1CCC[C@@H](C2)C1=O)C
• Title of publication: Rapid access to the Welwitindolinone alkaloid skeleton by cyclization of indolecarboxaldehyde substituted cyclohexanones.
• Authors of publication: Baudoux, Jérôme; Blake, Alexander J.; Simpkins, Nigel S.
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 19
• Pages of publication: 4087 - 4089
• a: 9.6372 ± 0.0012 Å
• b: 12.27 ± 0.002 Å
• c: 10.3017 ± 0.0013 Å
• α: 90°
• β: 91.837 ± 0.002°
• γ: 90°
• Cell volume: 1217.5 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0483
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No