Crystallography Open Database

Information card for entry 1507093

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Structure parameters

Common name	Glyco-amino-acid
Formula	C49 H62 N2 O14
Calculated formula	C49 H62 N2 O14
SMILES	O1[C@H](OC)[C@H]([C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1C)[C@H](NC(=O)N[C@@H]([C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](O[C@@H]1OC)C)C(=O)OC)C(=O)OC.O
Title of publication	Efficient methodology for the synthesis of 2-C-branched glyco-amino acids by ring opening of 1,2-cyclopropanecarboxylated sugars.
Authors of publication	Sridhar, Perali Ramu; Ashalu, K. Chinna; Chandrasekaran, S.
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	11
Pages of publication	1777 - 1779
a	7.202 ± 0.004 Å
b	19.885 ± 0.01 Å
c	17.54 ± 0.009 Å
α	90°
β	93.671 ± 0.01°
γ	90°
Cell volume	2507 ± 2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0873
Residual factor for significantly intense reflections	0.0523
Weighted residual factors for significantly intense reflections	0.1089
Weighted residual factors for all reflections included in the refinement	0.1273
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1507093.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1507093.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507093.cif
51670	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1507093 via cif-deposit CGI script.	1507093.cif