Information card for entry 7247571

Structure parameters

• Formula: C15 H5 D8 F O2
• Calculated formula: C15 H5 D8 F O2
• Title of publication: Impact of multiple H/D replacements on the physicochemical properties of flurbiprofen
• Authors of publication: Uchiyama, Hiromasa; Ban, Kazuho; Nozaki, Shiho; Ikeda, Yui; Ishimoto, Takayoshi; Fujioka, Hiroyoshi; Kamiya, Mako; Amari, Ryugo; Tsujino, Hirofumi; Arai, Masayoshi; Yamazoe, Sachi; Maekawa, Keiko; Kato, Takuma; Doi, Mitsunobu; Kadota, Kazunori; Tozuka, Yuichi; Tomita, Naohito; Sajiki, Hironao; Akai, Shuji; Sawama, Yoshinari
• Journal of publication: RSC Medicinal Chemistry
• Year of publication: 2023
• a: 5.712 ± 0.0002 Å
• b: 9.161 ± 0.0003 Å
• c: 12.6671 ± 0.0005 Å
• α: 73.27 ± 0.003°
• β: 82.917 ± 0.003°
• γ: 72.913 ± 0.003°
• Cell volume: 606.22 ± 0.04 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 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: 0.0548
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1539
• Weighted residual factors for all reflections included in the refinement: 0.1542
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No