Information card for entry 7056117

Structure parameters

• Chemical name: (5R)-5-cyano-3-carbmenthoxy-2-pyrazoline
• Formula: C15 H23 N3 O2
• Calculated formula: C15 H23 N3 O2
• SMILES: [C@@H]1([C@@H](C[C@@H](CC1)C)OC(=O)C1C[C@H](C#N)NN=1)C(C)C
• Title of publication: Wavelength-Focused Organic Molecule Materials with Diazoacetate or Fumarate as Monofluorophore
• Authors of publication: Chen, Cheng; Li, Yan; Jia, Xiangxiang; Li, Feifei; Chen, Fangjuan; Liu, Lijian
• Journal of publication: New J. Chem.
• Year of publication: 2017
• a: 7.2202 ± 0.0002 Å
• b: 10.6578 ± 0.0003 Å
• c: 20.9068 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1608.81 ± 0.07 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.0753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No