Information card for entry 1513944

Structure parameters

• Formula: C17 H16 F3 N3
• Calculated formula: C17 H16 F3 N3
• SMILES: CCCCc1cccc2n1nnc2c1ccc(cc1)C(F)(F)F
• 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: 14.4399 ± 0.001 Å
• b: 7.9155 ± 0.0006 Å
• c: 26.9248 ± 0.0019 Å
• α: 90°
• β: 100.693 ± 0.002°
• γ: 90°
• Cell volume: 3024 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0626
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1306
• Weighted residual factors for all reflections included in the refinement: 0.1438
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No