Information card for entry 2207108

Structure parameters

• Chemical name: Diethyl 2,6-bis(2-hydroxyethyl)-4,8-dioxo-1,2,5,6-tetrahydrohydro-2,3a,4a,6,7a,8a- hexaazacyclopenta[def]fluorene-8b,8c-dicarboxylate
• Formula: C18 H28 N6 O8
• Calculated formula: C18 H28 N6 O8
• SMILES: C(CN1CN2C(=O)N3C4(C2(C(=O)OCC)N(C1)C(=O)N4CN(C3)CCO)C(=O)OCC)O
• Title of publication: Diethyl 2,6-bis(2-hydroxyethyl)-4,8-dioxo-1,2,5,6-tetrahydrohydro-2,3a,4a,6,7a,8a-hexaazacyclopenta[<i>def</i>]fluorene-8b,8c-dicarboxylate
• Authors of publication: Li, Yi-Tao; Chen, Yun-Feng; She, Neng-Fang; Wu, An-Xin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: o3364 - o3365
• a: 10.116 ± 0.002 Å
• b: 8.7131 ± 0.0018 Å
• c: 24.608 ± 0.005 Å
• α: 90°
• β: 96.763 ± 0.004°
• γ: 90°
• Cell volume: 2153.9 ± 0.8 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.069
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.14
• Weighted residual factors for all reflections included in the refinement: 0.155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes