Information card for entry 8101768

Structure parameters

• Chemical name: dimethyl 2-(tert-butylamino)-5,7,7-trimethyl-5,6,7,8- tetrahydro-4H-chromene-3,4-dicarboxylate
• Formula: C20 H30 N O5
• Calculated formula: C20 H30 N O5
• SMILES: O1C(=C([C@H](C2=C(CC(C[C@H]12)(C)C)C)C(=O)OC)C(=O)OC)NC(C)(C)C.O1C(=C([C@@H](C2=C(CC(C[C@@H]12)(C)C)C)C(=O)OC)C(=O)OC)NC(C)(C)C
• Title of publication: Crystal structure of dimethyl 2-(tert-butylamino)-5,7,7-trimethyl- 5,6,7,8-tetrahydro-4H-chromene-3,4-dicarboxylate, C~20~H~30~NO~5~
• 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: 2
• Pages of publication: 267 - 268
• a: 13.454 ± 0.005 Å
• b: 8.999 ± 0.004 Å
• c: 15.719 ± 0.006 Å
• α: 90°
• β: 90.232 ± 0.009°
• γ: 90°
• Cell volume: 1903.1 ± 1.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1046
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for significantly intense reflections: 0.1511
• Weighted residual factors for all reflections included in the refinement: 0.1609
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No