Crystallography Open Database

Information card for entry 7248672

Preview

Coordinates	7248672.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H16 O6
Calculated formula	C12 H16 O6
SMILES	O([C@H]1OCC(=O)[C@H]2[C@@H]1[C@@H]1[C@H](OCC(=O)[C@H]21)OC)C.O([C@@H]1OCC(=O)[C@@H]2[C@H]1[C@H]1[C@@H](OCC(=O)[C@@H]21)OC)C
Title of publication	Sustainable aviation fuel from prehydrolysis liquors
Authors of publication	Lebedeva, Daria; Schick, Lars William; Cracco, Daniel; Sangsuwan, Withsakorn; Castiella-Ona, Gonzalo; Silva, Dagoberto O.; Marson, Alessandro; Svensson Grape, Erik; Inge, A. Ken; Rossi, Liane M.; Subbotina, Elena; Manzardo, Alessandro; Samec, Joseph S. M.
Journal of publication	Green Chemistry
Year of publication	2024
Journal volume	26
Journal issue	12
Pages of publication	7258 - 7267
a	9.4404 ± 0.0003 Å
b	14.2743 ± 0.0004 Å
c	9.8596 ± 0.0003 Å
α	90°
β	111.083 ± 0.001°
γ	90°
Cell volume	1239.69 ± 0.07 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0465
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.1408
Weighted residual factors for all reflections included in the refinement	0.1467
Goodness-of-fit parameter for all reflections included in the refinement	0.936
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
293172 (current)	2024-07-05	cif/ Updating files of 7248670, 7248671, 7248672 Original log message: Adding full bibliography for 7248670--7248672.cif.	7248672.cif
292011	2024-05-24	cif/ Adding structures of 7248670, 7248671, 7248672 via cif-deposit CGI script.	7248672.cif