Information card for entry 7150737

Structure parameters

• Formula: C32 H30 N2 O5
• Calculated formula: C32 H30 N2 O5
• SMILES: O1c2c(N(C[C@@H]3C(=CC[C@H]4[C@@H]3C(=O)N(C4=O)c3ccccc3)C1)c1ccccc1)c(c(cc2)C(=O)OCC)C.O1c2c(N(C[C@H]3C(=CC[C@@H]4[C@H]3C(=O)N(C4=O)c3ccccc3)C1)c1ccccc1)c(c(cc2)C(=O)OCC)C
• Title of publication: High-yielding synthesis of Nefopam analogues (functionalized benzoxazocines) by sequential one-pot cascade operations
• Authors of publication: Ramachary, Dhevalapally B.; Narayana, Vidadala V.; Prasad, M. Shiva; Ramakumar, Kinthada
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 17
• Pages of publication: 3372 - 3378
• a: 12.9791 ± 0.0007 Å
• b: 15.0018 ± 0.0008 Å
• c: 13.9935 ± 0.0008 Å
• α: 90°
• β: 91.827 ± 0.001°
• γ: 90°
• Cell volume: 2723.3 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0749
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1228
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No