Crystallography Open Database

Information card for entry 2022683

2022682 << 2022683 >> 2022684

Preview

Coordinates	2022683.cif
Original IUCr paper	HTML

Structure parameters

Common name	3,4-Bis-<i>O</i>-propargyl-1,2:5,6-di-<i>O</i>-isopropylidene-<i>D</i>-mannitol
Chemical name	(1<i>R</i>,2<i>R</i>)-1,2-Bis[(<i>R</i>)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-bis(prop-2-yn-1-yloxy)ethane
Formula	C18 H26 O6
Calculated formula	C18 H26 O6
SMILES	O1C(O[C@H](C1)[C@@H](OCC#C)[C@H](OCC#C)[C@@H]1OC(OC1)(C)C)(C)C
Title of publication	3,4-Bis-<i>O</i>-propargyl-1,2:5,6-di-<i>O</i>-isopropylidene-<small>D</small>-mannitol: a study of multiple weak hydrogen bonds in the solid state
Authors of publication	Mohammed, Adnan I.; Bhadbhade, Mohan M.; Read, Roger W.
Journal of publication	Acta Crystallographica Section C
Year of publication	2022
Journal volume	78
Journal issue	11
a	9.4726 ± 0.0004 Å
b	10.3 ± 0.0005 Å
c	15.3583 ± 0.0007 Å
α	73.378 ± 0.002°
β	88.382 ± 0.002°
γ	86.4 ± 0.002°
Cell volume	1432.94 ± 0.11 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 K
Number of distinct elements	3
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0264
Residual factor for significantly intense reflections	0.0255
Weighted residual factors for significantly intense reflections	0.0643
Weighted residual factors for all reflections included in the refinement	0.065
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
278543 (current)	2022-10-12	cif/ hkl/ Adding structures of 2022683 via cif-deposit CGI script.	2022683.cif