Information card for entry 1513940

Structure parameters

• Formula: C26 H19 N5
• Calculated formula: C26 H19 N5
• SMILES: n1c2cc(n3nnc(c3c2nc2c1cccc2)c1ccc(cc1)C)c1ccc(cc1)C
• 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: 8.4418 ± 0.0011 Å
• b: 10.0416 ± 0.0012 Å
• c: 12.6007 ± 0.0015 Å
• α: 71.386 ± 0.002°
• β: 80.108 ± 0.002°
• γ: 80.498 ± 0.003°
• Cell volume: 990.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0584
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No