Crystallography Open Database

Information card for entry 4112133

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Structure parameters

Formula	C51 H47 N3 O11
Calculated formula	C51 H47 N3 O11
SMILES	[C@H]12[C@@H]([C@H]([C@@H]([C@H](CO1)O2)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)c2ccccc2)O1)OCc1ccc2ccccc2c1)OCc1ccccc1)N=N#N)OCc1ccccc1)OC(=O)c1ccccc1
Title of publication	Synthesis of Heparin Oligosaccharides
Authors of publication	Jinq-Chyi Lee; Xin-An Lu; Suvarn S. Kulkarni; Yuh-Sheng Wen; Shang-Cheng Hung
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	476 - 477
a	16.088 Å
b	8.777 Å
c	16.756 Å
α	90°
β	102.5°
γ	90°
Cell volume	2309.94 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1534
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.1101
Weighted residual factors for all reflections included in the refinement	0.1754
Goodness-of-fit parameter for all reflections included in the refinement	0.88
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4112133.cif
178892	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/21.	4112133.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112133.cif
64495	2012-08-17	cif/ Adding structures of 4112133 via cif-deposit CGI script.	4112133.cif