Information card for entry 4033558

Structure parameters

• Formula: C25 H23 N3 O7
• Calculated formula: C25 H23 N3 O7
• SMILES: O(C)C(=O)c1[nH]c2c(c1)[C@@]13C[C@@H]1CN(C3=CC2=O)C(=O)c1[nH]c2c(c1)cc(OC)c(OC)c2OC
• Title of publication: An Enantioselective Total Synthesis of (+)-Duocarmycin SA.
• Authors of publication: Schmidt, Michael A.; Simmons, Eric M.; Wei, Carolyn S.; Park, Hyunsoo; Eastgate, Martin D.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 7
• Pages of publication: 3928 - 3940
• a: 12.2955 ± 0.0005 Å
• b: 14.6854 ± 0.0006 Å
• c: 12.69 ± 0.0006 Å
• α: 90°
• β: 91.462 ± 0.002°
• γ: 90°
• Cell volume: 2290.62 ± 0.17 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0732
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1344
• Weighted residual factors for all reflections included in the refinement: 0.1496
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No