Information card for entry 1502301

Structure parameters

• Formula: C13 H17 N3 O7
• Calculated formula: C13 H17 N3 O7
• SMILES: C(=O)([C@@H]([C@@H](C(C)C)O)Nc1c(cc(cc1)N(=O)=O)N(=O)=O)OC
• Title of publication: Padanamides A and B, highly modified linear tetrapeptides produced in culture by a Streptomyces sp. isolated from a marine sediment.
• Authors of publication: Williams, David E.; Dalisay, Doralyn S.; Patrick, Brian O.; Matainaho, Teatulohi; Andrusiak, Kerry; Deshpande, Raamesh; Myers, Chad L.; Piotrowski, Jeff S.; Boone, Charles; Yoshida, Minoru; Andersen, Raymond J.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 15
• Pages of publication: 3936 - 3939
• a: 6.8458 ± 0.0002 Å
• b: 8.1555 ± 0.0003 Å
• c: 27.3235 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1525.5 ± 0.09 ų
• Cell temperature: 90 ± 0.1 K
• Ambient diffraction temperature: 90 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0233
• Residual factor for significantly intense reflections: 0.0232
• Weighted residual factors for significantly intense reflections: 0.0626
• Weighted residual factors for all reflections included in the refinement: 0.0627
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No