Information card for entry 7243759

Structure parameters

• Formula: C18 H15 N O3 S
• Calculated formula: C18 H15 N O3 S
• SMILES: S(=O)(=O)(Nc1ccc(Oc2ccccc2)cc1)c1ccccc1
• Title of publication: Relationship between crystal shape and unit cell shape: crystal shape modification via co-crystallization toward SXRD-suitable crystals
• Authors of publication: Okayasu, Misaki; Kikkawa, Shoko; Hikawa, Hidemasa; Azumaya, Isao
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 44
• Pages of publication: 7760 - 7770
• a: 8.79899 ± 0.00006 Å
• b: 12.17385 ± 0.00009 Å
• c: 15.22942 ± 0.00012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1631.34 ± 0.02 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0293
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0744
• Weighted residual factors for all reflections included in the refinement: 0.0745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No