Information card for entry 7159413

Structure parameters

• Formula: C14 H13 Cl N2 O
• Calculated formula: C14 H13 Cl N2 O
• SMILES: Clc1cc2nc3n(c(=O)c2cc1)C(CCC3)C=C
• Title of publication: Pd-catalyzed oxidative amination of 2-alkenylquinazolin-4(3H)-ones: synthesis of methylene and vinyl derivatives of pyrrolo(pyrido)[2,1-b]quinazolinones
• Authors of publication: Vaskevych, Alla I.; Savinchuk, Nataliia O.; Vaskevych, Ruslan I.; Shishkina, Svitlana V.; Vovk, Mykhailo V.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 28
• Pages of publication: 5866 - 5872
• a: 6.7519 ± 0.0006 Å
• b: 15.0413 ± 0.0013 Å
• c: 24.732 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2511.7 ± 0.4 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 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: 0.0622
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No