Crystallography Open Database

Information card for entry 1577495

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Coordinates	Coordinates are not available: file is not found.
Original IUCr paper	HTML

Structure parameters

Chemical name	3-[(2-Chloroethoxy)carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
Formula	C10 H13 Cl O5
Calculated formula	C10 H13 Cl O5
Title of publication	3-[(2-Chloroethoxy)carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
Authors of publication	Lawley, Hannah K.; Archer, Noah K.; Baxter, Bailey N.; Borchert, Madeline R.; Lewis, Grace E.; Marmande, Mary Helene; Mayeaux, Kathryn N.; Orr, Lucy A.; Zeller, Matthias; Forbes, David C.
Journal of publication	IUCrData
Year of publication	2026
Journal volume	11
Journal issue	10
a	4.7953 ± 0.0003 Å
b	9.8084 ± 0.0006 Å
c	11.7357 ± 0.0007 Å
α	82.828 ± 0.002°
β	86.801 ± 0.002°
γ	79.872 ± 0.002°
Cell volume	538.8 ± 0.06 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0382
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0972
Weighted residual factors for all reflections included in the refinement	0.0997
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
307007 (current)	2026-10-30	cif/ Adding structures of 1577495 via cif-deposit CGI script.	1577495.cif