Information card for entry 4128152

Structure parameters

• Formula: C22 H33 N O6 S
• Calculated formula: C22 H33 N O6 S
• SMILES: O/C(=C1\C(=O)N[C@H](C1=O)[C@H](CC)C)[C@@H]1[C@H]2CCCC[C@H]2C=C[C@H]1C(=O)O.S(=O)(C)C
• Title of publication: Genome-Mined Diels-Alderase Catalyzes Formation of the cis-Octahydrodecalins of Varicidin A and B.
• Authors of publication: Tan, Dan; Jamieson, Cooper S.; Ohashi, Masao; Tang, Man-Cheng; Houk, K. N.; Tang, Yi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 2
• Pages of publication: 769 - 773
• a: 10.5503 ± 0.0004 Å
• b: 9.1488 ± 0.0004 Å
• c: 12.4459 ± 0.0005 Å
• α: 90°
• β: 98.766 ± 0.003°
• γ: 90°
• Cell volume: 1187.28 ± 0.08 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: 0.0418
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No