Crystallography Open Database

Information card for entry 7246774

Preview

Coordinates	7246774.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H16 O7
Calculated formula	C7 H16 O7
SMILES	O([C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)CO)C.O
Title of publication	One-bond <sup>13</sup>C-<sup>13</sup>C spin-coupling constants in saccharides: a comparison of experimental and calculated values by density functional theory using solid-state <sup>13</sup>C NMR and X-ray crystallography.
Authors of publication	Tetrault, Timothy; Meredith, Reagan J.; Yoon, Mi-Kyung; Canizares, Christopher; Oliver, Allen G.; Carmichael, Ian; Serianni, Anthony S.
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2023
Journal volume	25
Journal issue	23
Pages of publication	16048 - 16059
a	6.105 ± 0.0002 Å
b	7.4158 ± 0.0002 Å
c	21.1354 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	956.87 ± 0.05 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0208
Residual factor for significantly intense reflections	0.0206
Weighted residual factors for significantly intense reflections	0.0547
Weighted residual factors for all reflections included in the refinement	0.0548
Goodness-of-fit parameter for all reflections included in the refinement	1.099
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
284979 (current)	2023-07-05	cif/ Updating files of 7246773, 7246774, 7246775, 7246776, 7246777, 7246778, 7246779 Original log message: Adding full bibliography for 7246773--7246779.cif.	7246774.cif
283708	2023-05-12	cif/ Adding structures of 7246773, 7246774, 7246775, 7246776, 7246777, 7246778, 7246779 via cif-deposit CGI script.	7246774.cif