Information card for entry 1503066

Structure parameters

• Common name: in manuscript 8n
• Chemical name: 3-[(E)-1-(4-Chlorophenyl)-3-(4-methoxyphenyl)-3-morpholin-4-yl-prop-2-en-(E)-yliden]-1-methansulfonyl-1,3-dihydroindol-2-one
• Formula: C30 H29 Cl3 N2 O5 S
• Calculated formula: C30 H29 Cl3 N2 O5 S
• SMILES: Clc1ccc(C(=C2\C(=O)N(S(=O)(=O)C)c3c2cccc3)\C=C(\N2CCOCC2)c2ccc(OC)cc2)cc1.C(Cl)Cl
• Title of publication: Unusual solid-state luminescent push-pull indolones: a general one-pot three-component approach.
• Authors of publication: D'Souza, Daniel M; Muschelknautz, Christian; Rominger, Frank; Müller, Thomas J J
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 15
• Pages of publication: 3364 - 3367
• a: 9.8525 ± 0.0006 Å
• b: 12.4298 ± 0.0008 Å
• c: 13.0648 ± 0.0009 Å
• α: 71.504 ± 0.001°
• β: 77.486 ± 0.001°
• γ: 75.275 ± 0.001°
• Cell volume: 1451.26 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No