Information card for entry 1546190

Structure parameters

• Formula: C17 H13 N O2
• Calculated formula: C17 H13 N O2
• SMILES: O=C1N(c2c(C31c1c(C(=O)C3)cccc1)cccc2)C
• Title of publication: Spiroannulation of Oxindoles via Aryne and Alkyne Incorporation: Substituent-Diverted, Transition-Metal-Free, One-Pot Access to Spirooxindoles.
• Authors of publication: Samineni, Ramesh; Madapa, Jaipal; Srihari, Pabbaraja; Mehta, Goverdhan
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 12
• Pages of publication: 3119 - 3122
• a: 8.098 ± 0.003 Å
• b: 14.164 ± 0.005 Å
• c: 11.844 ± 0.005 Å
• α: 90°
• β: 98.751 ± 0.015°
• γ: 90°
• Cell volume: 1342.7 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1175
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1283
• Weighted residual factors for all reflections included in the refinement: 0.1494
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No