Crystallography Open Database

Information card for entry 7110865

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Structure parameters

Common name	(-)-Nemorensic Acid
Formula	C10 H16 O5
Calculated formula	C10 H16 O5
SMILES	O1[C@](C[C@@H]([C@@]1(C)C(=O)O)C)(CC(=O)O)C
Title of publication	The synthesis of (+)-nemorensic acid
Authors of publication	Donohoe, Timothy J.; Guillermin, Jean-Baptiste; Frampton, Christopher; Walter, Daryl S.
Journal of publication	Chemical Communications
Year of publication	2000
Journal issue	6
Pages of publication	465
a	8.4556 ± 0.0002 Å
b	11.4227 ± 0.0002 Å
c	11.4637 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1107.23 ± 0.04 Å³
Cell temperature	123 ± 1 K
Ambient diffraction temperature	123 ± 1 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0274
Residual factor for significantly intense reflections	0.0264
Weighted residual factors for significantly intense reflections	0.0768
Weighted residual factors for all reflections included in the refinement	0.0773
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7110865.cif
180222	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/08.	7110865.cif
95973	2014-01-28	cif/ Adding structures of 7110865 via cif-deposit CGI script.	7110865.cif