Information card for entry 7108072

Structure parameters

• Formula: C27 H21 N
• Calculated formula: C27 H21 N
• SMILES: n12c3ccccc3c(c1CCC2c1cccc2c1cccc2)c1ccccc1
• Title of publication: Thermally induced [3+2] cyclization of aniline-tethered alkylidenecyclopropanes: a facile synthetic protocol of pyrrolo[1,2-a]indoles
• Authors of publication: Kai Chen; Zhen Zhang; Yin Wei; Min Shi
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 7696
• a: 16.2578 ± 0.0008 Å
• b: 8.2615 ± 0.0004 Å
• c: 28.7208 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3857.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No