Information card for entry 4023516

Structure parameters

• Formula: C17 H21 N3 O6
• Calculated formula: C17 H21 N3 O6
• SMILES: O=C1NC(O)=C(C(=O)N1CCCC)c1ccc(N(=O)=O)cc1.O=C(C)C
• Title of publication: Probing Molecular Recognition in the Solid-State by Use of an Enolizable Chromophoric Barbituric Acid
• Authors of publication: Ina Bolz; Chulsoon Moon; Volker Enkelmann; Gunther Brunklaus; Stefan Spange
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 4783 - 4793
• a: 11.3856 ± 0.0005 Å
• b: 7.8718 ± 0.0004 Å
• c: 19.8518 ± 0.0006 Å
• α: 90°
• β: 91.1138 ± 0.0012°
• γ: 90°
• Cell volume: 1778.88 ± 0.13 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0659
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for all reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.0554
• Weighted residual factors for all reflections included in the refinement: 0.0554
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9699
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No