Information card for entry 1517385

Structure parameters

• Formula: C21 H22 Cl N O5
• Calculated formula: C21 H22 Cl N O5
• SMILES: Cl[C@H]1[C@H]2[C@]3(c4cccc5N(C(=O)[C@H](c45)C([C@H]([C@H]3OC2=O)C1)(C)C)C)C(=O)OC.Cl[C@@H]1[C@@H]2[C@@]3(c4cccc5N(C(=O)[C@@H](c45)C([C@@H]([C@@H]3OC2=O)C1)(C)C)C)C(=O)OC
• 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: 11.0367 ± 0.0006 Å
• b: 9.0626 ± 0.0005 Å
• c: 19.1081 ± 0.001 Å
• α: 90°
• β: 98.327 ± 0.0007°
• γ: 90°
• Cell volume: 1891.07 ± 0.18 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• 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: 0.043
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No