Crystallography Open Database

Information card for entry 7246144

Preview

Coordinates	7246144.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Dimethyl 1-hydroxy-1,3,3a,3a1,5a,5a1,6,8,8a,10a-decahydro-3a,5a:8a,10adiepoxyisochromeno[ 6,5,4-def]isochromene-4,5-dicarboxylate
Formula	C18 H18 O9
Calculated formula	C18 H18 O9
SMILES	O1[C@@H](O)[C@@]23O[C@]4(C=C2)COC[C@@]25O[C@](C(=C2C(=O)OC)C(=O)OC)(C1)[C@H]3[C@H]45.O1[C@H](O)[C@]23O[C@@]4(C=C2)COC[C@]25O[C@@](C(=C2C(=O)OC)C(=O)OC)(C1)[C@@H]3[C@@H]45
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	18.6508 ± 0.0003 Å
b	5.8796 ± 0.0001 Å
c	14.7464 ± 0.0003 Å
α	90°
β	94.7151 ± 0.0007°
γ	90°
Cell volume	1611.61 ± 0.05 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0391
Residual factor for significantly intense reflections	0.028
Weighted residual factors for significantly intense reflections	0.0647
Weighted residual factors for all reflections included in the refinement	0.0707
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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.	7246144.cif
280407	2023-01-18	cif/ Adding structures of 7246144, 7246145, 7246146, 7246147 via cif-deposit CGI script.	7246144.cif