Information card for entry 7152084

Structure parameters

• Formula: C24 H15 Cl3 N2 O
• Calculated formula: C24 H15 Cl3 N2 O
• SMILES: Clc1cc2c(c([nH]c2cc1)c1cccc(Cl)c1)c1oc(nc1c1ccc(Cl)cc1)C
• Title of publication: Blue-luminescent 5-(3-indolyl)oxazoles via microwave-assisted three-component coupling-cycloisomerization-Fischer indole synthesis.
• Authors of publication: Grotkopp, Oliver; Ahmad, Atia; Frank, Walter; Müller, Thomas J J
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 23
• Pages of publication: 8130 - 8140
• a: 7.5836 ± 0.0005 Å
• b: 16.6354 ± 0.0015 Å
• c: 16.7866 ± 0.001 Å
• α: 90°
• β: 97.485 ± 0.008°
• γ: 90°
• Cell volume: 2099.7 ± 0.3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1556
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0501
• Weighted residual factors for all reflections included in the refinement: 0.0623
• Goodness-of-fit parameter for all reflections included in the refinement: 0.936
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No