Information card for entry 1513941

Structure parameters

• Formula: C36 H19 N7
• Calculated formula: C36 H19 N7
• SMILES: n1c2c(nc3cc(n4nnc(c4c13)C#Cc1nc3c(nc1C#Cc1ccccc1)cccc3)c1ccccc1)cccc2
• 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: 7.6291 ± 0.0006 Å
• b: 12.2206 ± 0.001 Å
• c: 14.8111 ± 0.0012 Å
• α: 87.143 ± 0.002°
• β: 83.175 ± 0.002°
• γ: 73.598 ± 0.002°
• Cell volume: 1315.1 ± 0.18 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0645
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.1338
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No