Information card for entry 1503951

Structure parameters

• Formula: C20 H25 N O2
• Calculated formula: C20 H25 N O2
• SMILES: O=C1N(c2c3[C@@H]1C([C@@H]1CCC([C@H](c3ccc2)C1=O)(C)C)(C)C)C.O=C1N(c2c3[C@H]1C([C@H]1CCC([C@@H](c3ccc2)C1=O)(C)C)(C)C)C
• Title of publication: Concise synthesis of the bicyclic scaffold of N-methylwelwitindolinone C isothiocyanate via an indolyne cyclization.
• Authors of publication: Tian, Xia; Huters, Alexander D.; Douglas, Colin J.; Garg, Neil K.
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 11
• Pages of publication: 2349 - 2351
• a: 12.846 ± 0.002 Å
• b: 17.476 ± 0.003 Å
• c: 15.118 ± 0.002 Å
• α: 90°
• β: 90.186 ± 0.002°
• γ: 90°
• Cell volume: 3393.9 ± 0.9 ų
• Cell temperature: 260 ± 2 K
• Ambient diffraction temperature: 260 ± 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: 0.0906
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1352
• Weighted residual factors for all reflections included in the refinement: 0.1488
• Goodness-of-fit parameter for all reflections included in the refinement: 0.925
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No