Crystallography Open Database

Information card for entry 7160662

Preview

Coordinates	7160662.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(±)-methyl (3aR,6R,6aS,10aS)-3a-hydroxy-1-oxooctahydro-1H-benzo[d]furo[3,4-c][1,2]dioxine-6-carboxylate
Formula	C12 H16 O7
Calculated formula	C12 H16 O7
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	12.8697 ± 0.0002 Å
b	8.423 ± 0.0001 Å
c	22.9132 ± 0.0003 Å
α	90°
β	100.955 ± 0.001°
γ	90°
Cell volume	2438.56 ± 0.06 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0342
Residual factor for significantly intense reflections	0.0303
Weighted residual factors for significantly intense reflections	0.0754
Weighted residual factors for all reflections included in the refinement	0.0781
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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.	7160662.cif