Crystallography Open Database

Information card for entry 8104791

Preview

Coordinates	8104791.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(1R,2R,3S,4R)-3-(methoxycarbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid, C9H12O5, C~9~H~12~O~5~
Formula	C9 H12 O5
Calculated formula	C9 H12 O5
SMILES	O1[C@H]2CC[C@@H]1[C@H]([C@H]2C(=O)O)C(=O)OC.O1[C@@H]2CC[C@H]1[C@@H]([C@@H]2C(=O)O)C(=O)OC
Title of publication	Crystal structure of 3-(methoxycarbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid, C9H12O5
Authors of publication	Hou, Xuehui; Wang, Qinglong; Wang, Jianling; Li, Aiqin; Ding, Degang; Lv, Quanjian
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	3
Pages of publication	651 - 652
a	5.6537 ± 0.0006 Å
b	7.7954 ± 0.0008 Å
c	10.6841 ± 0.0009 Å
α	102.238 ± 0.008°
β	95.381 ± 0.008°
γ	90.94 ± 0.009°
Cell volume	457.83 ± 0.08 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0823
Residual factor for significantly intense reflections	0.0673
Weighted residual factors for significantly intense reflections	0.2187
Weighted residual factors for all reflections included in the refinement	0.2279
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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
273791 (current)	2022-03-18	cif/ Adding structures of 8104791 via cif-deposit CGI script.	8104791.cif