Information card for entry 7048625

Structure parameters

• Formula: C14 H18 Cl N3 O
• Calculated formula: C14 H18 Cl N3 O
• Title of publication: Guanylation/Cyclisation of Amino Acid Esters using Imidazolin-2-iminato Titanium Initiator
• Authors of publication: Panda, Tarun Kanti Kanti; Das, Suman; Bhattacharjee, Jayeeta
• Journal of publication: Dalton Transactions
• Year of publication: 2019
• a: 9.1264 ± 0.0005 Å
• b: 15.3834 ± 0.0008 Å
• c: 11.2882 ± 0.0005 Å
• α: 90°
• β: 111.447 ± 0.005°
• γ: 90°
• Cell volume: 1475.07 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0592
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1382
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No