Information card for entry 8101853

Structure parameters

• Chemical name: dimethyl 2-(tert-butylamino)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H- chromene-3,4-dicarboxylate
• Formula: C19 H27 N O6
• Calculated formula: C19 H27 N O6
• SMILES: N(C1=C(C(C2=C(O1)CC(CC2=O)(C)C)C(=O)OC)C(=O)OC)C(C)(C)C
• Title of publication: Crystal structure of dimethyl 2-(tert-butylamino)-7,7-dimethyl-5-oxo- 5,6,7,8-tetrahydro-4H-chromene-3,4-dicarboxylate, C~19~H~27~NO~6~
• Authors of publication: Zonouzi, A.; Rahmani, H.; Samareh Afsari, H.; Nezamabadi, M.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2005
• Journal volume: 220
• Journal issue: 4
• Pages of publication: 545 - 546
• a: 13.457 ± 0.003 Å
• b: 8.978 ± 0.002 Å
• c: 15.79 ± 0.004 Å
• α: 90°
• β: 90.32 ± 0.02°
• γ: 90°
• Cell volume: 1907.7 ± 0.8 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.064
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No