Information card for entry 1503864

Structure parameters

• Formula: C29 H36 N2 O5
• Calculated formula: C29 H36 N2 O5
• SMILES: O=C1[C@@H](C)[C@@H](OC(=O)[C@@H](N(C(=O)[C@H](NC(=O)[C@@H]1C)Cc1ccccc1)C)Cc1ccccc1)CCC
• Title of publication: A convergent synthesis of the proposed structure of antitumor depsipeptide stereocalpin A.
• Authors of publication: Ghosh, Arun K.; Xu, Chun-Xiao
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 9
• Pages of publication: 1963 - 1966
• a: 13.216 ± 0.0012 Å
• b: 6.0877 ± 0.0003 Å
• c: 16.8483 ± 0.0016 Å
• α: 90°
• β: 103.51 ± 0.003°
• γ: 90°
• Cell volume: 1318.02 ± 0.19 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MO-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No