Information card for entry 7155247

Structure parameters

• Chemical name: methyl 1-((2R,3R)-4-methylene-5-oxo-3-phenyltetrahydrofuran-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate
• Formula: C24 H18 N2 O4
• Calculated formula: C24 H18 N2 O4
• SMILES: C(=O)(OC)c1nc(c2[nH]c3c(c2c1)cccc3)[C@H]1OC(=O)C(=C)[C@@H]1c1ccccc1.C(=O)(OC)c1nc(c2[nH]c3c(c2c1)cccc3)[C@@H]1OC(=O)C(=C)[C@H]1c1ccccc1
• Title of publication: Natural product inspired design and synthesis of β-carboline and γ-lactone based molecular hybrids.
• Authors of publication: Singh, Dharmender; Devi, Nisha; Kumar, Vipin; Malakar, Chandi C.; Mehra, Saloni; Rattan, Sunita; Rawal, Ravindra K.; Singh, Virender
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 34
• Pages of publication: 8154 - 8166
• a: 9.8351 ± 0.0006 Å
• b: 19.0381 ± 0.0012 Å
• c: 20.4995 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3838.4 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0844
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1571
• Weighted residual factors for all reflections included in the refinement: 0.1646
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No