Information card for entry 1512269

Structure parameters

• Formula: C27 H36 N2 O5
• Calculated formula: C27 H36 N2 O5
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H](C(=O)C(=C[C@H](CC[C@@H](OC(=O)[C@H]1CCC2)C)C)C)C)Cc1ccccc1
• Title of publication: Calcaripeptides a-C, cyclodepsipeptides from a calcarisporium strain.
• Authors of publication: Silber, Johanna; Ohlendorf, Birgit; Labes, Antje; Näther, Christian; Imhoff, Johannes F.
• Journal of publication: Journal of natural products
• Year of publication: 2013
• Journal volume: 76
• Journal issue: 8
• Pages of publication: 1461 - 1467
• a: 44.5917 ± 0.0012 Å
• b: 9.6204 ± 0.0002 Å
• c: 37.0616 ± 0.001 Å
• α: 90°
• β: 122.453 ± 0.002°
• γ: 90°
• Cell volume: 13416.1 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0782
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No