Information card for entry 4035775

Structure parameters

• Common name: LMC-04-038
• Chemical name: LMC-04-038
• Formula: C23 H28 N2 O2
• Calculated formula: C23 H28 N2 O2
• SMILES: O=C1C[C@]([C@H]2[C@H](C(=O)Nc3c4ncccc4ccc3)C(C2)(C)C)(C)CCC1
• Title of publication: Evolution of a Strategy for the Enantioselective Total Synthesis of (+)-Psiguadial B.
• Authors of publication: Chapman, Lauren M.; Beck, Jordan C.; Lacker, Caitlin R.; Wu, Linglin; Reisman, Sarah E.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 11
• Pages of publication: 6066 - 6085
• a: 6.5496 ± 0.0004 Å
• b: 10.8428 ± 0.0006 Å
• c: 27.6666 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1964.77 ± 0.19 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.03
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.0672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No