Information card for entry 1558691

Structure parameters

• Formula: C30 H38 N2 O4 S2
• Calculated formula: C30 H38 N2 O4 S2
• SMILES: S(=O)(=O)(n1c2c(c3c1CC[C@@](C=C)(CC)[C@@H]3N(S(=O)C(C)(C)C)CC=C)ccc(OC)c2)c1ccccc1
• Title of publication: Synthesis of (−)-Melodinine K: A Case Study of Efficiency in Natural Product Synthesis
• Authors of publication: Walia, Manish; Teijaro, Christiana N.; Gardner, Alex; Tran, Thi; Kang, Jinfeng; Zhao, Senzhi; O’Connor, Sarah E.; Courdavault, Vincent; Andrade, Rodrigo B.
• Journal of publication: Journal of Natural Products
• Year of publication: 2020
• a: 9.5202 ± 0.0018 Å
• b: 14.868 ± 0.003 Å
• c: 10.981 ± 0.002 Å
• α: 90°
• β: 113.499 ± 0.004°
• γ: 90°
• Cell volume: 1425.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0794
• Weighted residual factors for all reflections included in the refinement: 0.0825
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No