Information card for entry 4029975

Structure parameters

• Formula: C27 H36 N2 O5
• Calculated formula: C27 H35.8 N2 O5
• SMILES: O=C1N[C@H](C(=O)N2[C@H](C(=O)O[C@@H](CC[C@H](C=C(C(=O)[C@@H]1C)C)C)C)CCC2)Cc1ccccc1
• Title of publication: Stereoselective total synthesis of marine cyclodepsipeptide calcaripeptides a-C.
• Authors of publication: Das, Sayantan; Goswami, Rajib Kumar
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 20
• Pages of publication: 9778 - 9791
• a: 9.6062 ± 0.0014 Å
• b: 18.877 ± 0.003 Å
• c: 20.063 ± 0.003 Å
• α: 107.633 ± 0.009°
• β: 98.257 ± 0.01°
• γ: 97.712 ± 0.009°
• Cell volume: 3369.8 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1944
• Residual factor for significantly intense reflections: 0.081
• Weighted residual factors for significantly intense reflections: 0.1786
• Weighted residual factors for all reflections included in the refinement: 0.2526
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No