Information card for entry 4024345

Structure parameters

• Chemical name: methyl 2-methyl-1,3-dioxo-4-propyl-2,3,3a,4,9,9a-hexahydro-1H-benzo[f] isoindole-4-carboxylate
• Formula: C18 H21 N O4
• Calculated formula: C18 H21 N O4
• SMILES: O=C(OC)[C@@]1(c2c(cccc2)C[C@@H]2[C@H]1C(=O)N(C2=O)C)CCC.O=C(OC)[C@]1(c2c(cccc2)C[C@H]2[C@@H]1C(=O)N(C2=O)C)CCC
• Title of publication: Cycloadditions of 1,1-Disubstituted Benzocyclobutenes Obtained by C(sp3)-H Activation
• Authors of publication: Manon Chaumontet; Pascal Retailleau; Olivier Baudoin
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 1774 - 1776
• a: 13.432 ± 0.003 Å
• b: 6.906 ± 0.002 Å
• c: 19.147 ± 0.003 Å
• α: 90°
• β: 113.59 ± 0.01°
• γ: 90°
• Cell volume: 1627.7 ± 0.7 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: 0.0803
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1405
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No