Crystallography Open Database

Information card for entry 8106313

Preview

Coordinates	8106313.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H20 O8
Calculated formula	C22 H20 O8
SMILES	c1(ccc2c(c1)OCO2)[C@@H]1[C@]2(CO[C@H](c3ccc4c(c3)OCO4)[C@H]2CO1)OC(=O)C
Title of publication	Crystal structure of 1,4-bis(benzo[d][1,3]dioxol-5-ylmethyl)dihydro-1H,3H-furo[3,4-c]furan-3a(4H)-yl acetate, C22H20O8
Authors of publication	Deng, Rui; Zhao, Chen-Liang; Ye, Jiang-Hai; Liu, Ya-Hua; Zou, Juan; Pan, Lu-Tai
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2018
Journal volume	233
Journal issue	5
Pages of publication	829 - 830
a	7.5482 ± 0.001 Å
b	7.0055 ± 0.0009 Å
c	18.245 ± 0.003 Å
α	90°
β	101.709 ± 0.004°
γ	90°
Cell volume	944.7 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0549
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.1121
Weighted residual factors for all reflections included in the refinement	0.1199
Goodness-of-fit parameter for all reflections included in the refinement	1.0631
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
279689 (current)	2022-12-05	cif/ Adding structures of 8106313 via cif-deposit CGI script.	8106313.cif