Information card for entry 4103184

Structure parameters

• Formula: C19 H21 N O3
• Calculated formula: C19 H21 N O3
• SMILES: O=C1c2ccccc2[C@@]23C(=C1)N(C[C@H]3CC2)C(=O)OC(C)(C)C.O=C1c2ccccc2[C@]23C(=C1)N(C[C@@H]3CC2)C(=O)OC(C)(C)C
• Title of publication: Synthesis and Characterization of a Cyclobutane Duocarmycin Derivative Incorporating the 1,2,10,11-Tetrahydro-9H-cyclobuta[c]benzo[e]indol-4-one (CbBI) Alkylation Subunit
• Authors of publication: James P. Lajiness; Dale L. Boger
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 13936 - 13940
• a: 13.408 ± 0.003 Å
• b: 8.3858 ± 0.0017 Å
• c: 15.601 ± 0.003 Å
• α: 90°
• β: 107.93 ± 0.03°
• γ: 90°
• Cell volume: 1668.9 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1011
• Residual factor for significantly intense reflections: 0.0708
• Weighted residual factors for significantly intense reflections: 0.1746
• Weighted residual factors for all reflections included in the refinement: 0.1918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No