Information card for entry 4033450

Structure parameters

• Formula: C22 H28 N2 O4
• Calculated formula: C22 H28 N2 O4
• SMILES: c12ccccc1N([C@@H]([C@@H]1[C@@]32CCN([C@H]3[C@H](C1)O)CC=C)C(=O)OCC)C(=O)C.c12ccccc1N([C@H]([C@H]1[C@]32CCN([C@@H]3[C@@H](C1)O)CC=C)C(=O)OCC)C(=O)C
• Title of publication: Synthetic Strategy toward the Pentacyclic Core of Melodinus Alkaloids.
• Authors of publication: Goli, Navya; Kallepu, Shivakrishna; Mainkar, Prathama S.; Lakshmi, Jerripothula K.; Chegondi, Rambabu; Chandrasekhar, Srivari
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 4
• Pages of publication: 2244 - 2249
• a: 9.7466 ± 0.0001 Å
• b: 9.7676 ± 0.0001 Å
• c: 10.7026 ± 0.00001 Å
• α: 85.274 ± 0.0005°
• β: 77.964 ± 0.0005°
• γ: 88.03 ± 0.0005°
• Cell volume: 992.956 ± 0.015 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0581
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.1298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No