Crystallography Open Database

Information card for entry 4112804

Preview

Coordinates	4112804.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H20 O6
Calculated formula	C12 H20 O6
SMILES	O1[C@H]2[C@@H](OC1(C)C)[C@H]1OC(O[C@@H]1[C@@H](O)[C@@H]2O)(C)C.O1[C@@H]2[C@H](OC1(C)C)[C@@H]1OC(O[C@H]1[C@H](O)[C@H]2O)(C)C
Title of publication	Topochemical Transketalization Reaction Driven by Hydrogen Bonding
Authors of publication	Kana M. Sureshan; Tomohiro Murakami; Tomomi Miyasou; Yutaka Watanabe
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	9174 - 9175
a	10.557 ± 0.002 Å
b	13.439 ± 0.002 Å
c	9.79 ± 0.001 Å
α	98.883 ± 0.01°
β	100.65 ± 0.01°
γ	99.14 ± 0.01°
Cell volume	1323.3 ± 0.4 Å³
Cell temperature	296.2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for all reflections included in the refinement	0.127
Goodness-of-fit parameter for all reflections included in the refinement	1.627
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKa
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4112804.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112804.cif
65220	2012-09-05	cif/ Adding structures of 4112804 via cif-deposit CGI script.	4112804.cif