Information card for entry 1507162

Structure parameters

• Formula: C33 H29.5 Cl2 N O5.25
• Calculated formula: C33 H29.5 Cl2 N O5.25
• SMILES: c12ccccc1c1[C@@H]3[C@@H]([C@H](Cc1n2C(=O)OC(C)(C)C)C(=O)c1ccc(cc1)Cl)[C@@](C(=O)C3)(c1ccc(cc1)Cl)O.O
• Title of publication: Multicatalytic Asymmetric Synthesis of Complex Tetrahydrocarbazoles via a Diels-Alder/Benzoin Reaction Sequence.
• Authors of publication: Liu, Yankai; Nappi, Manuel; Escudero-Adán, Eduardo C; Melchiorre, Paolo
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 5
• Pages of publication: 1310 - 1313
• a: 7.087 ± 0.0004 Å
• b: 13.3538 ± 0.0015 Å
• c: 30.334 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2870.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0372
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No