Crystallography Open Database

Information card for entry 1511956

1511955 << 1511956 >> 1511957

Preview

Coordinates	1511956.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H26 Cl3 N O4
Calculated formula	C21 H26 Cl3 N O4
SMILES	ClC(Cl)Cl.O([C@H]1[C@H](O)[C@H](O)CN([C@@H]1CO)Cc1ccccc1)Cc1ccccc1
Title of publication	Asymmetric Syntheses of (-)-1-Deoxymannojirimycin and (+)-1-Deoxyallonojirimycin via a Ring-Expansion Approach.
Authors of publication	Davies, Stephen G.; Figuccia, Aude L. A.; Fletcher, Ai M.; Roberts, Paul M.; Thomson, James E.
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	8
Pages of publication	2042 - 2045
a	11.1676 ± 0.0004 Å
b	8.2551 ± 0.0003 Å
c	12.4524 ± 0.0005 Å
α	90°
β	90.8174 ± 0.0016°
γ	90°
Cell volume	1147.87 ± 0.07 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1118
Residual factor for significantly intense reflections	0.0604
Weighted residual factors for all reflections	0.0998
Weighted residual factors for significantly intense reflections	0.0697
Weighted residual factors for all reflections included in the refinement	0.0622
Goodness-of-fit parameter for all reflections included in the refinement	1.0257
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1511956.cif
85840	2013-05-07	cif/ Adding structures of 1511955, 1511956, 1511957 via cif-deposit CGI script.	1511956.cif