Crystallography Open Database

Information card for entry 1575833

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Coordinates	1575833.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H12 O2 S
Calculated formula	C10 H12 O2 S
Title of publication	Design, Modular Synthesis and Screening of 58 Shape-Diverse 3-D Fragments
Authors of publication	Downes, Thomas D.; Jones, S. Paul; Firth, James D.; Darby, John F.; Gilio, Amelia K.; Klein, Hanna F.; Wang, Xinyu; Blakemore, David C.; De Fusco, Claudia; Roughley, Stephen D.; Vidler, Lewis R.; Whatton, Maria Ann; Woolford, Alison Jo-Anne; Wrigley, Gail; Hubbard, Roderick E.; Davies, Gideon; O'Brien, Peter; Wu, Liang
Journal of publication	Chemical Science
Year of publication	2025
a	5.3862 ± 0.0002 Å
b	6.801 ± 0.0003 Å
c	24.9772 ± 0.0013 Å
α	90°
β	91.998 ± 0.004°
γ	90°
Cell volume	914.4 ± 0.07 Å³
Cell temperature	109.95 ± 0.1 K
Ambient diffraction temperature	109.95 ± 0.1 K
Number of distinct elements	4
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	0.0361
Residual factor for significantly intense reflections	0.0306
Weighted residual factors for significantly intense reflections	0.0731
Weighted residual factors for all reflections included in the refinement	0.0781
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
302195 (current)	2025-09-20	cif/ Adding structures of 1575833, 1575834 via cif-deposit CGI script.	1575833.cif