Crystallography Open Database

Information card for entry 7113576

Preview

Coordinates	7113576.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H22 O8
Calculated formula	C21 H22 O8
SMILES	O([C@H]1O[C@H]2[C@@H](O[C@@H](OC2)c2ccccc2)[C@@]23OC(=O)C[C@]13C(=C(O2)C)C(=O)C)C
Title of publication	Stereoselective synthesis of 2,2-bis(C-branched-chain)glucopyranosid-3-ulose via an autoxidation‒Michael addition reaction
Authors of publication	Liu, Hong-Min; Zhang, Fuyi; Zou, Da-Peng
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2003
Journal issue	16
Pages of publication	2044 - 2045
a	8.8818 ± 0.0018 Å
b	8.5242 ± 0.0017 Å
c	13.488 ± 0.003 Å
α	90°
β	103.36 ± 0.03°
γ	90°
Cell volume	993.5 ± 0.4 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0632
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1118
Weighted residual factors for all reflections included in the refinement	0.1171
Goodness-of-fit parameter for all reflections included in the refinement	1.081
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7103853
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
210428 (current)	2018-09-04	cif/7/ Updating bibliography in entries 7103852-7103854, 7113575-7113577. Marking entries 7113575-7113577 as duplicates of entries 7103852-7103854.	7113576.cif
180249	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/35.	7113576.cif
115139	2014-06-02	cif/ Adding structures of 7113575, 7113576, 7113577 via cif-deposit CGI script.	7113576.cif