Information card for entry 7222282

Structure parameters

• Formula: C29 H19 N O6
• Calculated formula: C29 H19 N O6
• SMILES: O1C2(N(C(=C(C2=O)C(=O)c2c(=O)oc3ccccc3c2)C)Cc2ccccc2)c2c(C1=O)cccc2
• Title of publication: Synthesis of 3-[(coumarinyl)carbonyl]-3a,8b-dihyroindeno[1,2-b]pyrrole-4(1H)-ones and their conversion to coumarin bearing spiro[isobenzofuran-1,2′-pyrrole] moiety compounds via oxidative cleavage reaction
• Authors of publication: Alizadeh, Abdolali; Ghanbaripour, Rashid; Feizabadi, Masoumeh; Zhu, Long-Guan; Dusek, Michal
• Journal of publication: RSC Adv.
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 98
• Pages of publication: 80518
• a: 11.2256 ± 0.0002 Å
• b: 12.7218 ± 0.0003 Å
• c: 16.4454 ± 0.0003 Å
• α: 90°
• β: 103.055 ± 0.002°
• γ: 90°
• Cell volume: 2287.86 ± 0.08 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0384
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for significantly intense reflections: 1.79
• Goodness-of-fit parameter for all reflections included in the refinement: 1.74
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No