Crystallography Open Database

Information card for entry 1511859

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Structure parameters

Formula	C19 H20 O4
Calculated formula	C19 H20 O4
SMILES	C1(=O)c2c(C3=C(C(=O)O1)[C@H](CO3)C)ccc1C(CCCc21)(C)C
Title of publication	Oxygen insertion of o-quinone under catalytic hydrogenation conditions.
Authors of publication	Zhang, Da-Li; Zhou, Li-Yan; Quan, Jun-Min; Zhang, Wei; Gu, Lian-Quan; Huang, Zhi-Shu; An, Lin-Kun
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	6
Pages of publication	1162 - 1165
a	9.8118 ± 0.0003 Å
b	8.1212 ± 0.0002 Å
c	10.115 ± 0.0003 Å
α	90°
β	104.002 ± 0.003°
γ	90°
Cell volume	782.05 ± 0.04 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0324
Residual factor for significantly intense reflections	0.0312
Weighted residual factors for significantly intense reflections	0.0816
Weighted residual factors for all reflections included in the refinement	0.0828
Goodness-of-fit parameter for all reflections included in the refinement	1.109
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1511859.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1511859.cif
85757	2013-05-07	cif/ Adding structures of 1511859 via cif-deposit CGI script.	1511859.cif