Information card for entry 7229411

Structure parameters

• Formula: C18 H27 N5 O
• Calculated formula: C18 H27 N5 O
• SMILES: O1[C@@H](N[C@@H](C(C1)(C)C)c1nnnn1CCc1ccccc1)C(C)C.O1[C@H](N[C@H](C(C1)(C)C)c1nnnn1CCc1ccccc1)C(C)C
• Title of publication: Diastereoselective one pot five-component reaction toward 4-(tetrazole)-1,3-oxazinanes
• Authors of publication: Chandgude, Ajay L.; Narducci, Daniele; Kurpiewska, Katarzyna; Kalinowska-Tłuścik, Justyna; Dömling, Alexander
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 79
• Pages of publication: 49995
• a: 25.2277 ± 0.0015 Å
• b: 8.2188 ± 0.0004 Å
• c: 17.5148 ± 0.0009 Å
• α: 90°
• β: 99.025 ± 0.005°
• γ: 90°
• Cell volume: 3586.6 ± 0.3 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.109
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No