Crystallography Open Database

Information card for entry 7247570

Preview

Coordinates	7247570.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H13 F O2
Calculated formula	C15 H13 F O2
SMILES	C(=O)(C(C)c1cc(c(cc1)c1ccccc1)F)O
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	5.7122 ± 0.0002 Å
b	9.2022 ± 0.0003 Å
c	12.6766 ± 0.0004 Å
α	73.094 ± 0.003°
β	82.925 ± 0.003°
γ	72.866 ± 0.003°
Cell volume	608.74 ± 0.04 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0489
Residual factor for significantly intense reflections	0.0481
Weighted residual factors for significantly intense reflections	0.1282
Weighted residual factors for all reflections included in the refinement	0.1288
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
287083 (current)	2023-10-24	cif/ Adding structures of 7247570, 7247571 via cif-deposit CGI script.	7247570.cif