Crystallography Open Database

Information card for entry 7246146

Preview

Coordinates	7246146.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Dimethyl 6-(acetoxymethyl)-7-(hydroxy(methoxy)methyl)-3a1,6a-dihydro- 1H,3H,6H,7H-3a,6:7,9a-diepoxybenzo[de]isochromene-4,5-dicarboxylate
Formula	C21 H24 O11
Calculated formula	C21 H24 O11
SMILES	O(C[C@@]12O[C@@]3([C@@H]4[C@H]1[C@@]1(O[C@]4(C=C1)COC3)[C@@H](OC)O)C(=C2C(=O)OC)C(=O)OC)C(=O)C.O(C[C@]12O[C@]3([C@H]4[C@@H]1[C@]1(O[C@@]4(C=C1)COC3)[C@H](OC)O)C(=C2C(=O)OC)C(=O)OC)C(=O)C
Title of publication	Rapid access to molecular complexity from bioderived 5-HMF derivatives via cascade cycloadditions
Authors of publication	Averochkin, Gleb M.; Gordeev, Evgeniy G.; Kucherov, Fedor A.; Ananikov, Valentine P.
Journal of publication	Green Chemistry
Year of publication	2023
Journal volume	25
Journal issue	3
Pages of publication	1045 - 1055
a	10.5648 ± 0.0003 Å
b	16.247 ± 0.0005 Å
c	12.4776 ± 0.0004 Å
α	90°
β	110.308 ± 0.001°
γ	90°
Cell volume	2008.6 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0563
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.0816
Weighted residual factors for all reflections included in the refinement	0.0912
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
281481 (current)	2023-03-04	cif/ Updating files of 7246144, 7246145, 7246146, 7246147 Original log message: Adding full bibliography for 7246144--7246147.cif.	7246146.cif
280407	2023-01-18	cif/ Adding structures of 7246144, 7246145, 7246146, 7246147 via cif-deposit CGI script.	7246146.cif