Crystallography Open Database

Information card for entry 1557572

Preview

Coordinates	1557572.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	exo,exo-7-oxa-5-norbornene-2,3-dicarboxylic acid
Formula	C8 H8 O5
Calculated formula	C8 H8 O5
Title of publication	Supramolecular chemistry under mechanochemical conditions: a small molecule template generated and integrated into a molecular-to-supramolecular and back-to-molecular cascade reaction
Authors of publication	Yelgaonkar, Shweta P.; Swenson, Dale C.; MacGillivray, Leonard R.
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	13
Pages of publication	3569 - 3573
a	9.2321 ± 0.0019 Å
b	18.768 ± 0.004 Å
c	18.876 ± 0.004 Å
α	90°
β	93.72 ± 0.03°
γ	90°
Cell volume	3263.7 ± 1.2 Å³
Cell temperature	190 ± 2 K
Ambient diffraction temperature	190.15 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1096
Residual factor for significantly intense reflections	0.0584
Weighted residual factors for significantly intense reflections	0.1352
Weighted residual factors for all reflections included in the refinement	0.1632
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
257348 (current)	2020-10-06	cif/ Updating files of 1557570, 1557571, 1557572 Original log message: Adding full bibliography for 1557570--1557572.cif.	1557572.cif
250237	2020-04-05	cif/ Updating files of 1557570, 1557571, 1557572 Original log message: Adding full bibliography for 1557570--1557572.cif.	1557572.cif
249257	2020-03-11	cif/ Adding structures of 1557570, 1557571, 1557572 via cif-deposit CGI script.	1557572.cif