Information card for entry 1556217

Structure parameters

• Formula: C30 H29 N O5 S
• Calculated formula: C30 H29 N O5 S
• SMILES: S(=O)(=O)([C@H]1[C@@](O)(C2=C([C@H](C(=Nc3ccc(c1c23)C)c1ccccc1)C(=O)OCC)c1ccccc1)C)C.S(=O)(=O)([C@@H]1[C@](O)(C2=C([C@@H](C(=Nc3ccc(c1c23)C)c1ccccc1)C(=O)OCC)c1ccccc1)C)C
• Title of publication: Dearomatization strategy of β-enamino ester: construction of indenoazepines via tandem Michael addition/polycyclization.
• Authors of publication: Yang, Min; Tang, Jie; Fan, Renhua
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 13
• Pages of publication: 3464 - 3467
• a: 19.519 ± 0.008 Å
• b: 7.83 ± 0.003 Å
• c: 18.538 ± 0.008 Å
• α: 90°
• β: 114.675 ± 0.005°
• γ: 90°
• Cell volume: 2574.5 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1126
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.0593
• Weighted residual factors for all reflections included in the refinement: 0.0656
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No