Crystallography Open Database

Information card for entry 7160663

Preview

Coordinates	7160663.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(±)-methyl (3aR,5R,5aS,9aS)-3a-hydroxy-1-oxooctahydro-1H-furo[3,4-c]isobenzofuran-5-carboxylate
Formula	C12 H16 O6
Calculated formula	C12 H16 O6
Title of publication	Annulative Endoperoxidation of Tetronates
Authors of publication	Rahimi, Najmeh; Sehrish, Saba; Akompong, Samuel Kuranchie; Barnes, Bayler G.; Windorff, Cory James; Talipov, Marat; Tello-Aburto, Rodolfo
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2025
a	10.4041 ± 0.0002 Å
b	8.73516 ± 0.00016 Å
c	12.8916 ± 0.0003 Å
α	90°
β	90.9965 ± 0.0018°
γ	90°
Cell volume	1171.43 ± 0.04 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0428
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.0958
Weighted residual factors for all reflections included in the refinement	0.1004
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
301696 (current)	2025-08-09	cif/ Adding structures of 7160662, 7160663, 7160664 via cif-deposit CGI script.	7160663.cif