Crystallography Open Database

Information card for entry 4026065

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Structure parameters

Formula	C17 H20 O5
Calculated formula	C17 H20 O5
SMILES	O=C1O[C@@H]([C@H](OC(=O)c2ccccc2)C[C@H]2[C@@H]1C2(C)C)CO
Title of publication	Total Synthesis of Lathyranoic Acid A
Authors of publication	Li-Fang Yu; Hai-Ning Hu; Fa-Jun Nan
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	1448 - 1451
a	6.9155 ± 0.0008 Å
b	8.1679 ± 0.0009 Å
c	14.2734 ± 0.0016 Å
α	90°
β	99.078 ± 0.002°
γ	90°
Cell volume	796.14 ± 0.16 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0555
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.0987
Weighted residual factors for all reflections included in the refinement	0.1043
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4026065.cif
178439	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/60.	4026065.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026065.cif
37477	2012-03-02	../uploads/cif-deposit/cod/cif Adding structures of 4026065 via cif-deposit CGI script.	4026065.cif