Information card for entry 7153591

Structure parameters

• Formula: C18 H17 N O3
• Calculated formula: C18 H17 N O3
• SMILES: c1cccc2c1c1c(COCc3cc(c(cc13)OC)OC)[nH]2
• Title of publication: Pd(0)-catalyzed regio- and stereoselective cyclization of alkynes: selective synthesis of (E)-4-(isobenzofuran-1(3H)-ylidene)-1,2,3,4-tetrahydroisoquinolines and aze/oxepinoindoles.
• Authors of publication: Nandakumar, Avanashiappan; Kiruthika, Selvarangam E.; Naveen, Kanagaraj; Perumal, Paramasivan Thirumalai
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 6
• Pages of publication: 876 - 880
• a: 9.3972 ± 0.0002 Å
• b: 16.1308 ± 0.0003 Å
• c: 19.6022 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2971.39 ± 0.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0379
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No