Crystallography Open Database

Information card for entry 7160664

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Coordinates	7160664.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(3aR,6aS,10aS)-3a-hydroxyoctahydro-1H-benzo[d]furo[3,4-c][1,2]dioxin-1-one
Formula	C10 H14 O5
Calculated formula	C10 H14 O5
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	9.9717 ± 0.0004 Å
b	8.9531 ± 0.0003 Å
c	11.4158 ± 0.0004 Å
α	90°
β	107.398 ± 0.004°
γ	90°
Cell volume	972.55 ± 0.06 Å³
Cell temperature	120.3 ± 0.4 K
Ambient diffraction temperature	120.3 ± 0.4 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	0.0617
Residual factor for significantly intense reflections	0.0543
Weighted residual factors for significantly intense reflections	0.1524
Weighted residual factors for all reflections included in the refinement	0.158
Goodness-of-fit parameter for all reflections included in the refinement	1.092
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.	7160664.cif