Information card for entry 7212980

Structure parameters

• Chemical name: 4-Ethyl 14-Methyl 3-Methyl-15-oxo-17-oxa-2,16-diazapentacyclo[12.2.1.0^1,12^. 0^5,16^.0^6,11^]heptadeca-6,8,10-triene-4,14-dicarboxylate
• Formula: C20 H22 N2 O6
• Calculated formula: C20 H22 N2 O6
• SMILES: [C@@]123N[C@H](C)[C@@H]([C@H]4c5ccccc5[C@@H]1C[C@](C(=O)N24)(O3)C(=O)OC)C(=O)OCC.[C@]123N[C@@H](C)[C@H]([C@@H]4c5ccccc5[C@H]1C[C@@](C(=O)N24)(O3)C(=O)OC)C(=O)OCC
• Title of publication: Synthesis and reactions of Biginelli-compounds. Part 14.1 A rhodium-induced cyclization‒cycloaddition sequence for the construction of conformationally rigid calcium channel modulators of the dihydropyrimidine type
• Authors of publication: Jauk, Birgit; Belaj, Ferdinand; Kappe, C. Oliver
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 1999
• Journal issue: 3
• Pages of publication: 307
• a: 14.998 ± 0.003 Å
• b: 9.397 ± 0.002 Å
• c: 14.153 ± 0.004 Å
• α: 90°
• β: 111.847 ± 0.018°
• γ: 90°
• Cell volume: 1851.4 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0826
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No