Information card for entry 1551797

Structure parameters

• Formula: C20 H23 N7 O6
• Calculated formula: C20 H23 N7 O6
• SMILES: O1C[C@H]2N3N(C(=O)N(C3=O)CCN3C(=O)N4[C@@H](C=C[C@@H](N4C3=O)C)C1=O)[C@H](C=C2)C.N#CC.O1C[C@@H]2N3N(C(=O)N(C3=O)CCN3C(=O)N4[C@H](C=C[C@H](N4C3=O)C)C1=O)[C@@H](C=C2)C.N#CC
• Title of publication: Synthesis and Crystal Structure of 10,20-Dimethyl-15-oxa-1,3,6,8,9,21-hexaazapentacyclo[15.3.1.16,9.13,21.08,13]tricosa-11,18-diene-2,7,14,22,23-pentaone
• Authors of publication: BANERT, Klaus; SCHUMANN, Patrick; RÜFFER, Tobias; LANG, Heinrich
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2009
• Journal volume: 25
• Pages of publication: 9
• a: 10.105 ± 0.002 Å
• b: 20.061 ± 0.003 Å
• c: 11.213 ± 0.003 Å
• α: 90°
• β: 107.83 ± 0.02°
• γ: 90°
• Cell volume: 2163.9 ± 0.8 ų
• Cell temperature: 125 K
• Ambient diffraction temperature: 125 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0327
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.0791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No