Information card for entry 4510913

Structure parameters

• Common name: Orcinol:Pyrimidine
• Formula: C11 H13 N3 O2
• Calculated formula: C11 H13 N3 O2
• SMILES: Oc1cc(O)cc(c1)C.n1c(nccc1)N
• Title of publication: Polymorphs, Pseudopolymorphs, and Co-Crystals of Orcinol: Exploring the Structural Landscape with High Throughput Crystallography
• Authors of publication: Mukherjee, Arijit; Grobelny, Pawel; Thakur, Tejender S.; Desiraju, Gautam R.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 6
• Pages of publication: 2637
• a: 8.7636 ± 0.0007 Å
• b: 10.9081 ± 0.0009 Å
• c: 13.3171 ± 0.0011 Å
• α: 112.508 ± 0.008°
• β: 104.169 ± 0.007°
• γ: 92.57 ± 0.007°
• Cell volume: 1126.56 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1168
• Weighted residual factors for all reflections included in the refinement: 0.1242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No