Crystallography Open Database

Information card for entry 1557667

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Structure parameters

Formula	C21 H24 O2
Calculated formula	C21 H24 O2
SMILES	O=C1[C@@H]2CCC[C@H]1[C@]1(O[C@]32[C@@H](CCCC3=C1)C)c1ccccc1.O=C1[C@H]2CCC[C@@H]1[C@@]1(O[C@@]32[C@H](CCCC3=C1)C)c1ccccc1
Title of publication	Synthesis of functionalized tetrahydropyrans via cascade cycloaddition involving silyloxyallyl cation intermediates.
Authors of publication	Badmus, Fatimat O.; Malone, Joshua A.; Fronczek, Frank R.; Kartika, Rendy
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	37
Pages of publication	5034 - 5037
a	13.0157 ± 0.0008 Å
b	9.4167 ± 0.0005 Å
c	13.1769 ± 0.0007 Å
α	90°
β	94.249 ± 0.004°
γ	90°
Cell volume	1610.59 ± 0.16 Å³
Cell temperature	90 ± 0.5 K
Ambient diffraction temperature	90 ± 0.5 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0762
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for significantly intense reflections	0.1375
Weighted residual factors for all reflections included in the refinement	0.1516
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1557667.cif
252685	2020-06-05	cif/ Updating files of 1557667 Original log message: Adding full bibliography for 1557667.cif.	1557667.cif
249766	2020-03-27	cif/ Adding structures of 1557667 via cif-deposit CGI script.	1557667.cif