Crystallography Open Database

Information card for entry 7248312

Preview

Coordinates	7248312.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H15 N O6
Calculated formula	C9 H15 N O6
SMILES	N#CCCO[C@@]1(OC[C@@H](O)[C@@H](O)[C@@H]1O)CO
Title of publication	The synthesis of fructose-based surfactants.
Authors of publication	Lin, Hung-Chien; Kidonakis, Marios; Kaniraj, J. P.; Kholomieiev, Ihor; Fridrich, Balint; Stuart, Marc C. A.; Minnaard, Adriaan J.
Journal of publication	Green chemistry : an international journal and green chemistry resource : GC
Year of publication	2024
Journal volume	26
Journal issue	8
Pages of publication	4715 - 4722
a	5.337 ± 0.0002 Å
b	26.3849 ± 0.0012 Å
c	8.013 ± 0.0003 Å
α	90°
β	108.97 ± 0.002°
γ	90°
Cell volume	1067.08 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.041
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.0806
Weighted residual factors for all reflections included in the refinement	0.0824
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
291660 (current)	2024-05-05	cif/ Updating files of 7248312 Original log message: Adding full bibliography for 7248312.cif.	7248312.cif
290499	2024-03-14	cif/ Adding structures of 7248312 via cif-deposit CGI script.	7248312.cif