Information card for entry 8102082

Structure parameters

• Chemical name: dimethyl 2-(tert-butylamino)-5-benzoyl-6-phenyl-4H-pyran-3,4-dicarboxylate
• Formula: C26 H27 N O6
• Calculated formula: C26 H27 N O6
• SMILES: O1C(=C(C(C(=C1c1ccccc1)C(=O)c1ccccc1)C(=O)OC)C(=O)OC)NC(C)(C)C
• Title of publication: Crystal structure of dimethyl 2-(tert-butylamino)-5-benzoyl-6-phenyl- 4H-pyran-3,4-dicarboxylate, C~26~H~27~NO~6~
• Authors of publication: Zonouzi, A.; Rahmani, H.; Kamali, A.; Jahangiri, A.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2006
• Journal volume: 221
• Journal issue: 4
• Pages of publication: 557 - 558
• a: 15.0094 ± 0.0009 Å
• b: 15.8112 ± 0.001 Å
• c: 20.0305 ± 0.0012 Å
• α: 90°
• β: 102.295 ± 0.01°
• γ: 90°
• Cell volume: 4644.5 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0746
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.1422
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No