Information card for entry 1555437

Structure parameters

• Formula: C25 H28 N4 O5
• Calculated formula: C25 H28 N4 O5
• SMILES: O=C1N2[C@H]([C@H]3[C@H](C1)CC[C@@H](N(=O)=O)[C@@H]3c1ccc(OC)cc1)c1[nH]c3ncccc3c1CC2.O
• Title of publication: One-Pot Dichotomous Construction of Inside-Azayohimban and Pro-Azayohimban Systems via an Enantioselective Organocatalytic Cascade; Their Use as a Model to Probe the (Aza-)Indole Local Solvent Environment.
• Authors of publication: Yang, Van-Wei; Hong, Bor-Cherng; Kao, Hsin-Kai; Tu, Ting-Hsun; Shen, Jiun-Yi; Chen, Chi-Lin; Lee, Gene-Hsiang; Chou, Pi-Tai
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 23
• Pages of publication: 5816 - 5819
• a: 8.2785 ± 0.0002 Å
• b: 9.2956 ± 0.0002 Å
• c: 29.7576 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2289.96 ± 0.09 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• 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: 0.0909
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No