Crystallography Open Database

Information card for entry 7132106

Preview

Coordinates	7132106.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H20 O6
Calculated formula	C21 H20 O6
SMILES	o1c2c(c(c3ccccc3)c1C(C(=O)OC)C(=O)OC)cc(O)c(c2C)C
Title of publication	Sc(OTf)<sub>3</sub> catalyzed intramolecular single-electron transfer of 2-alkyl-1,4-benzoquinones: synthesis of 6-chromanols from donor-acceptor cyclopropanes.
Authors of publication	Wang, Yi-Lin; Lei, Xin-Xin; Jin, Xin-Chen; Zhang, Xin-Yu; Xu, Peng-Fei; Luo, Yong-Chun
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2023
a	17.0449 ± 0.0002 Å
b	7.7705 ± 0.0001 Å
c	27.9991 ± 0.0003 Å
α	90°
β	98.642 ± 0.001°
γ	90°
Cell volume	3666.3 ± 0.08 Å³
Cell temperature	149.99 ± 0.1 K
Ambient diffraction temperature	149.99 ± 0.1 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0411
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.099
Weighted residual factors for all reflections included in the refinement	0.0996
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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
286203 (current)	2023-09-06	cif/ Adding structures of 7132104, 7132105, 7132106 via cif-deposit CGI script.	7132106.cif