Information card for entry 1503497

Structure parameters

• Formula: C16 H21 N O5
• Calculated formula: C16 H21 N O5
• SMILES: N(=O)(=O)c1ccc(cc1OC(C#C)(C)C)[C@@H](O)[C@@H]1OC1(C)C.N(=O)(=O)c1ccc(cc1OC(C#C)(C)C)[C@H](O)[C@H]1OC1(C)C
• Title of publication: Stereocontrolled synthesis of an indole moiety of sespendole and stereochemical assignment of the side chain.
• Authors of publication: Adachi, Masaatsu; Higuchi, Keiko; Thasana, Nopporn; Yamada, Hitomi; Nishikawa, Toshio
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 1
• Pages of publication: 114 - 117
• a: 13.6228 ± 0.0017 Å
• b: 6.4397 ± 0.0008 Å
• c: 17.484 ± 0.002 Å
• α: 90°
• β: 95.313 ± 0.002°
• γ: 90°
• Cell volume: 1527.2 ± 0.3 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0953
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.1841
• Weighted residual factors for all reflections included in the refinement: 0.2037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No