Information card for entry 2225097

Structure parameters

• Chemical name: 1-[4-(β-D-Allopyranosyloxy)benzylidene]semicarbazide hemihydrate
• Formula: C14 H20 N3 O7.5
• Calculated formula: C14 H20 N3 O7.5
• SMILES: O1[C@H](CO)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1Oc1ccc(cc1)C=NNC(=O)N.O
• Title of publication: 1-[4-(β-<small>D</small>-Allopyranosyloxy)benzylidene]semicarbazide hemihydrate
• Authors of publication: Chen, Hua-Feng; Bai, Xue; Zhang, Kuan; Li, Ying; Yin, Shu-Fan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o321
• a: 8.6373 ± 0.0012 Å
• b: 8.6373 ± 0.0012 Å
• c: 37.021 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2391.9 ± 0.7 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 152
• Hermann-Mauguin space group symbol: P 31 2 1
• Hall space group symbol: P 31 2"
• Residual factor for all reflections: 0.0349
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes