Information card for entry 2206454

Structure parameters

• Chemical name: Diethyl 6,9-dibromo-1,4-dioxo-1,2,3,4,5,10-hexahydro-2,3,4a,10a-tetraazabenzo[g] cyclopenta[cd]azulene-2a,10b-dicarboxylate
• Formula: C18 H18 Br2 N4 O6
• Calculated formula: C18 H18 Br2 N4 O6
• SMILES: Brc1c2c(c(Br)cc1)CN1C(=O)NC3(C1(C(=O)OCC)N(C2)C(=O)N3)C(=O)OCC
• Title of publication: Diethyl 6,9-dibromo-1,4-dioxo-1,2,3,4,5,10-hexahydro-2,3,4a,10a-tetraazabenzo[<i>g</i>]cyclopenta[<i>cd</i>]azulene-2a,10b-dicarboxylate
• Authors of publication: Nengfang She; Huizhen Guo; Zhiguo Wang; Anxin Wu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2549 - o2550
• a: 12.0665 ± 0.0011 Å
• b: 10.305 ± 0.001 Å
• c: 17.4969 ± 0.0017 Å
• α: 90°
• β: 108.371 ± 0.002°
• γ: 90°
• Cell volume: 2064.8 ± 0.3 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 5
• 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: 0.0714
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1452
• Weighted residual factors for all reflections included in the refinement: 0.1571
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes