Information card for entry 1517386

Structure parameters

• Formula: C22 H27 N O5
• Calculated formula: C22 H27 N O5
• SMILES: OC[C@@]12c3cccc4N(C(=O)[C@H](c34)C(C)(C)[C@H]3C[C@H](O[C@@H]23)[C@@]1(C)C(=O)OC)C.OC[C@]12c3cccc4N(C(=O)[C@@H](c34)C(C)(C)[C@@H]3C[C@@H](O[C@H]23)[C@]1(C)C(=O)OC)C
• Title of publication: Progress toward the Total Synthesis of N-Methylwelwitindolinone B Isothiocyanate.
• Authors of publication: Cleary, Leah; Pitzen, Jennifer; Brailsford, John A.; Shea, Kenneth J.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 17
• Pages of publication: 4460
• a: 9.6052 ± 0.0005 Å
• b: 14.5858 ± 0.0007 Å
• c: 14.9637 ± 0.0007 Å
• α: 67.5035 ± 0.0006°
• β: 80.6214 ± 0.0006°
• γ: 86.2284 ± 0.0006°
• Cell volume: 1910.97 ± 0.16 ų
• Cell temperature: 88 ± 2 K
• Ambient diffraction temperature: 88 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No