Information card for entry 4031169

Structure parameters

• Formula: C17 H15 I O2
• Calculated formula: C17 H15 I O2
• SMILES: Ic1ccc(C(=O)CC2OCc3ccccc3C2)cc1
• Title of publication: Organocatalytic, Enantioselective Synthesis of 1- and 3-Substituted Isochromans via Intramolecular Oxa-Michael Reaction of Alkoxyboronate: Synthesis of (+)-Sonepiprazole.
• Authors of publication: Ravindra, Barnala; Maity, Sanjay; Das, Braja Gopal; Ghorai, Prasanta
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 14
• Pages of publication: 7008 - 7018
• a: 7.1 ± 0.0009 Å
• b: 13.5894 ± 0.0018 Å
• c: 15.327 ± 0.002 Å
• α: 90°
• β: 91.601 ± 0.005°
• γ: 90°
• Cell volume: 1478.2 ± 0.3 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: I 1 a 1
• Hall space group symbol: I -2ya
• Residual factor for all reflections: 0.0228
• Residual factor for significantly intense reflections: 0.0214
• Weighted residual factors for significantly intense reflections: 0.0714
• Weighted residual factors for all reflections included in the refinement: 0.074
• Goodness-of-fit parameter for all reflections included in the refinement: 0.671
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No