Information card for entry 1513942

Structure parameters

• Formula: C22 H15 N3
• Calculated formula: C22 H15 N3
• SMILES: n12nnc(c1c1ccccc1cc2c1ccccc1)c1ccccc1
• Title of publication: Heterocyclization of Enediynes Promoted by Sodium Azide: A Case of Ambiguity of X-ray Data and Structure Revision.
• Authors of publication: Gulevskaya, Anna V.; Tyaglivy, Alexander S.; Pozharskii, Alexander F.; Nelina-Nemtseva, Julia I; Steglenko, Dmitry V.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 6
• Pages of publication: 1582 - 1585
• a: 9.586 ± 0.0004 Å
• b: 9.8319 ± 0.0004 Å
• c: 16.7791 ± 0.0007 Å
• α: 90°
• β: 91.418 ± 0.001°
• γ: 90°
• Cell volume: 1580.92 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0499
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1071
• 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