Crystallography Open Database

Information card for entry 4031823

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Structure parameters

Formula	C26 H22 O5
Calculated formula	C26 H22 O5
SMILES	O1[C@@H](c2ccccc2)[C@H]2OCCO[C@H]2C1(C(=O)c1ccccc1)C(=O)c1ccccc1
Title of publication	Synthesis of Chiral Tetrahydrofurans via Catalytic Asymmetric [3 + 2] Cycloaddition of Heterosubstituted Alkenes with Oxiranes.
Authors of publication	Yuan, Xiao; Lin, Lili; Chen, Weiliang; Wu, Wangbin; Liu, Xiaohua; Feng, Xiaoming
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	3
Pages of publication	1237 - 1243
a	10.2142 ± 0.0004 Å
b	10.2142 ± 0.0004 Å
c	17.8299 ± 0.0007 Å
α	90°
β	90°
γ	120°
Cell volume	1610.97 ± 0.11 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	3
Space group number	145
Hermann-Mauguin space group symbol	P 32
Hall space group symbol	P 32
Residual factor for all reflections	0.075
Residual factor for significantly intense reflections	0.0738
Weighted residual factors for significantly intense reflections	0.1613
Weighted residual factors for all reflections included in the refinement	0.1637
Goodness-of-fit parameter for all reflections included in the refinement	1.095
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4031823.cif
177418	2016-03-04	cif/ Updating files of 4031823 Original log message: Adding full bibliography for 4031823.cif.	4031823.cif
175168	2016-01-28	cif/ Adding structures of 4031823 via cif-deposit CGI script.	4031823.cif