Information card for entry 1555484

Structure parameters

• Formula: C16 H24 N3 O3 P
• Calculated formula: C16 H24 N3 O3 P
• SMILES: P(=O)(OC)(OC)[C@H]1N=NN([C@@H]1/C=C/c1ccccc1)C(C)(C)C.P(=O)(OC)(OC)[C@@H]1N=NN([C@H]1/C=C/c1ccccc1)C(C)(C)C
• Title of publication: Metal-Free Three-Component Domino Approach to Phosphonylated Triazolines and Triazoles.
• Authors of publication: Ahamad, Shakir; Kant, Ruchir; Mohanan, Kishor
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 2
• Pages of publication: 280 - 283
• a: 28.26 ± 0.017 Å
• b: 11.505 ± 0.008 Å
• c: 11.128 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3618 ± 4 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1783
• Residual factor for significantly intense reflections: 0.0901
• Weighted residual factors for significantly intense reflections: 0.238
• Weighted residual factors for all reflections included in the refinement: 0.3076
• Goodness-of-fit parameter for all reflections included in the refinement: 0.908
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No