Information card for entry 2211715

Structure parameters

• Chemical name: 2,3-Bis(hydroxymethyl)-6-(isopropyl)perhydro-2,3,4a,6,7a- pentaazacyclopenta[cd]indene-1,4-dione
• Formula: C11 H19 N5 O4
• Calculated formula: C11 H19 N5 O4
• SMILES: CC(C)N1CN2C(=O)N(C3C2N(C1)C(=O)N3CO)CO
• Title of publication: 2,3-Bis(hydroxymethyl)-6-isopropylperhydro-2,3,4a,6,7a-pentaazacyclopenta[<i>cd</i>]indene-1,4-dione
• Authors of publication: Hai-Ling Xi; Meng Gao; Li-Ping Cao; Yi-Tao Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o400 - o401
• a: 12.778 ± 0.003 Å
• b: 12.655 ± 0.003 Å
• c: 15.926 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2575.3 ± 1.1 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1318
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1269
• Goodness-of-fit parameter for all reflections included in the refinement: 0.827
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes