Information card for entry 4037215

Structure parameters

• Formula: C24 H19 N O
• Calculated formula: C24 H19 N O
• SMILES: O=C(c1ccc(C#CC#CC#Cc2n(c3c(c2)CCCC3)C=C)cc1)C
• Title of publication: Transition-Metal Free Mechanochemical Approach to Polyyne Substituted Pyrroles.
• Authors of publication: Pigulski, Bartłomiej; Arendt, Agata; Tomilin, Denis N.; Sobenina, Lyubov N.; Trofimov, Boris A.; Szafert, Sławomir
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 19
• Pages of publication: 9188 - 9198
• a: 7.284 ± 0.002 Å
• b: 9.238 ± 0.003 Å
• c: 14.084 ± 0.005 Å
• α: 97.6 ± 0.03°
• β: 91.2 ± 0.03°
• γ: 109.8 ± 0.04°
• Cell volume: 881.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1731
• Residual factor for significantly intense reflections: 0.0748
• Weighted residual factors for significantly intense reflections: 0.1437
• Weighted residual factors for all reflections included in the refinement: 0.1582
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No