Information card for entry 4031145

Structure parameters

• Formula: C10 H19 N O5
• Calculated formula: C10 H19 N O5
• SMILES: O[C@@H]1[C@@H](N2C(=O)CCC2)[C@H](C[C@@H]1O)CO.O.O[C@H]1[C@H](N2C(=O)CCC2)[C@@H](C[C@H]1O)CO.O
• Title of publication: Synthesis of novel N-cyclopentenyl-lactams using the Aubé reaction.
• Authors of publication: Shinde, Madhuri V.; Ople, Rohini S.; Sangtani, Ekta; Gonnade, Rajesh; Reddy, D. Srinivasa
• Journal of publication: Beilstein journal of organic chemistry
• Year of publication: 2015
• Journal volume: 11
• Pages of publication: 1060 - 1067
• a: 7.8549 ± 0.0006 Å
• b: 21.3643 ± 0.0015 Å
• c: 6.9055 ± 0.0005 Å
• α: 90°
• β: 102.946 ± 0.004°
• γ: 90°
• Cell volume: 1129.39 ± 0.14 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No