Information card for entry 1502004

Structure parameters

• Formula: C24 H21 N
• Calculated formula: C24 H21 N
• SMILES: n1(c2c(cccc2)cc1)C(=C\c1ccc(cc1)C)/c1ccc(cc1)C
• Title of publication: Base-mediated regio- and stereoselective intermolecular addition of alkynes to N-heterocycles.
• Authors of publication: Verma, Akhilesh Kumar; Joshi, Megha; Singh, Ved Prakash
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 7
• Pages of publication: 1630 - 1633
• a: 7.001 ± 0.005 Å
• b: 15.566 ± 0.007 Å
• c: 17.278 ± 0.006 Å
• α: 90°
• β: 97.18 ± 0.05°
• γ: 90°
• Cell volume: 1868.1 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.2743
• Residual factor for significantly intense reflections: 0.1249
• Weighted residual factors for significantly intense reflections: 0.3094
• Weighted residual factors for all reflections included in the refinement: 0.38
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No