Information card for entry 7154808

Structure parameters

• Chemical name: (Z)-3-(cyclopropylmethylene)-2-methylisoindolin-1-one
• Formula: C13 H13 N O
• Calculated formula: C13 H13 N O
• SMILES: c1cccc2C(=C\C3CC3)\N(C(=O)c12)C
• Title of publication: Synthesis of 3-substituted isoindolin-1-ones via a tandem desilylation, cross-coupling, hydroamidation sequence under aqueous phase-transfer conditions.
• Authors of publication: Munoz, Socrates B.; Aloia, Alexandra N.; Moore, Alexander K.; Papp, Attila; Mathew, Thomas; Fustero, Santos; Olah, George A.; Surya Prakash, G. K.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 1
• Pages of publication: 85 - 92
• a: 7.6694 ± 0.0008 Å
• b: 8.4024 ± 0.0008 Å
• c: 15.7611 ± 0.0016 Å
• α: 89.92 ± 0.0019°
• β: 88.182 ± 0.002°
• γ: 88.417 ± 0.0019°
• Cell volume: 1014.77 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0565
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No