Crystallography Open Database

Information card for entry 7160156

Preview

Coordinates	7160156.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H12 O2
Calculated formula	C11 H12 O2
Title of publication	Continuous flow synthesis of the antiviral drug tecovirimat and related sp<sup>3</sup>-rich scaffolds.
Authors of publication	Bonner, Arlene; Baumann, Marcus
Journal of publication	Organic & biomolecular chemistry
Year of publication	2024
Journal volume	22
Journal issue	41
Pages of publication	8323 - 8327
a	11.3077 ± 0.0001 Å
b	7.308 ± 0.0001 Å
c	10.179 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	841.16 ± 0.02 Å³
Cell temperature	104.6 ± 0.3 K
Ambient diffraction temperature	104.6 ± 0.3 K
Number of distinct elements	3
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0249
Residual factor for significantly intense reflections	0.0241
Weighted residual factors for significantly intense reflections	0.0646
Weighted residual factors for all reflections included in the refinement	0.0655
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation probe	x-ray
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
296666 (current)	2024-12-06	cif/ Updating files of 7160156, 7160157 Original log message: Adding full bibliography for 7160156--7160157.cif.	7160156.cif
294875	2024-09-25	cif/ Adding structures of 7160156, 7160157 via cif-deposit CGI script.	7160156.cif