Information card for entry 4035943

Structure parameters

• Formula: C14 H12 Cl N3 O2
• Calculated formula: C14 H12 Cl N3 O2
• SMILES: Clc1cc2C(=O)NCCNc3ncccc3Oc2cc1
• Title of publication: Rethinking Hydrolytic Imidazoline Ring Expansion: A Common Approach to the Preparation of Medium-Sized Rings via Side-Chain Insertion into [1.4]Oxa- and [1.4]Thiazepinone Scaffolds.
• Authors of publication: Reutskaya, Elena; Osipyan, Angelina; Sapegin, Alexander; Novikov, Alexander S.; Krasavin, Mikhail
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 4
• Pages of publication: 1693 - 1705
• a: 5.0629 ± 0.0001 Å
• b: 12.817 ± 0.0002 Å
• c: 19.6202 ± 0.0003 Å
• α: 90°
• β: 96.844 ± 0.001°
• γ: 90°
• Cell volume: 1264.11 ± 0.04 ų
• Cell temperature: 100 ± 10 K
• Ambient diffraction temperature: 100 ± 10 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: 0.0374
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No