Information card for entry 7243767

Structure parameters

• Formula: C26 H27 N3 O4 S
• Calculated formula: C26 H27 N3 O4 S
• SMILES: S(=O)(=O)(Nc1ccc(OC)c(OC)c1)c1ccc(cc1)CC.n1ccc(cc1)c1ccncc1
• 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: 8.3499 ± 0.0005 Å
• b: 11.4704 ± 0.0004 Å
• c: 13.571 ± 0.0006 Å
• α: 101.723 ± 0.004°
• β: 95.458 ± 0.004°
• γ: 110.537 ± 0.004°
• Cell volume: 1172 ± 0.11 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0849
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No