Crystallography Open Database

Information card for entry 1517461

Preview

Structure parameters

Formula	C17 H20 O6
Calculated formula	C17 H20 O6
SMILES	CC(=O)O[C@H]1[C@@H](COC(=O)C)O[C@H]2C[C@@H]1c1c(ccc(c1)C)O2
Title of publication	Aluminum Triflate Catalyzed Tandem Reactions of d-Galactal: Toward Chiral Benzopyrans, Chromenes, and Chromans.
Authors of publication	Simelane, Sandile B.; Kinfe, Henok H.; Muller, Alfred; Williams, D Bradley G
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	17
Pages of publication	4543
a	7.0361 ± 0.0007 Å
b	14.3568 ± 0.0014 Å
c	15.7212 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	1588.1 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0315
Residual factor for significantly intense reflections	0.0293
Weighted residual factors for significantly intense reflections	0.0779
Weighted residual factors for all reflections included in the refinement	0.0801
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
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.	1517461.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.	1517461.cif
123143	2014-09-06	cif/ Updating files of 1517461, 1517462, 1517463, 1517464 Original log message: Adding full bibliography for 1517461--1517464.cif.	1517461.cif
122581	2014-08-28	cif/ Adding structures of 1517461, 1517462, 1517463, 1517464 via cif-deposit CGI script.	1517461.cif