Crystallography Open Database

Information card for entry 7248671

Preview

Coordinates	7248671.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H16 O6
Calculated formula	C12 H16 O6
SMILES	O1[C@H](OC)[C@@H]2[C@@H]3[C@H]([C@@H]2C(=O)C1)C(=O)CO[C@H]3OC.O1[C@@H](OC)[C@H]2[C@H]3[C@@H]([C@H]2C(=O)C1)C(=O)CO[C@@H]3OC
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	10.5173 ± 0.0006 Å
b	8.615 ± 0.0005 Å
c	26.809 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	2429.1 ± 0.2 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0489
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.1121
Weighted residual factors for all reflections included in the refinement	0.1172
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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.	7248671.cif
292011	2024-05-24	cif/ Adding structures of 7248670, 7248671, 7248672 via cif-deposit CGI script.	7248671.cif