Information card for entry 7052129

Structure parameters

• Formula: C18 H17 N O3 S
• Calculated formula: C18 H17 N O3 S
• SMILES: S(=O)(=O)(Oc1ccccc1)c1cccc2c(cccc12)N(C)C
• Title of publication: Dansylated resorcinarenes
• Authors of publication: Ngong Kodiah Beyeh; Jukka Aumanen; Antti Åhman; Minna Luostarinen; Heidi Mansikkamäki; Maija Nissinen; Jouko Korppi-Tommola; Kari Rissanen
• Journal of publication: New Journal of Chemistry
• Year of publication: 2007
• Journal volume: 31
• Journal issue: 3
• Pages of publication: 370
• a: 8.218 ± 0.0004 Å
• b: 11.3823 ± 0.0004 Å
• c: 17.5254 ± 0.0009 Å
• α: 90°
• β: 101.113 ± 0.002°
• γ: 90°
• Cell volume: 1608.58 ± 0.13 ų
• Cell temperature: 173 ± 0.2 K
• Ambient diffraction temperature: 173 ± 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: 0.0654
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No