Information card for entry 7106688

Structure parameters

• Formula: C12 H15 N3 O3
• Calculated formula: C12 H15 N3 O3
• SMILES: O1c2ccc(cc2[C@@H]([C@H](C1(C)C)O)N=N#N)OC
• Title of publication: A chiral metal-organic framework for tandem asymmetric catalysis
• Authors of publication: Feijie Song; Cheng Wang; Wenbin Lin
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 8256
• a: 8.9026 ± 0.0002 Å
• b: 9.2288 ± 0.0002 Å
• c: 14.7549 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1212.27 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0321
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.175
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No