Information card for entry 1502300

Structure parameters

• Formula: C16 H21.5 N6.5 O7
• Calculated formula: C16 H21.5 N6.5 O7
• SMILES: c1(c(cc(c(c1)N[C@H](C(=O)N)C)N(=O)=O)N(=O)=O)N1CCC[C@@H](C(=O)OC)N1.CC#N.CC#N
• 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: 53.785 ± 0.003 Å
• b: 8.059 ± 0.0004 Å
• c: 18.4575 ± 0.0009 Å
• α: 90°
• β: 107.258 ± 0.003°
• γ: 90°
• Cell volume: 7640.3 ± 0.7 ų
• Cell temperature: 90 ± 0.1 K
• Ambient diffraction temperature: 90 ± 0.1 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: 0.0654
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.1305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No