Crystallography Open Database

Information card for entry 1504850

Preview

Coordinates	1504850.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H41 N O15
Calculated formula	C26 H41 N O15
SMILES	O1[C@]2(C[C@H](O)[C@@H](NC(=O)C)[C@@H]1[C@H](O)[C@H](O)CO)C(=O)O[C@@H]1[C@H](C2)[C@@H](O)[C@@H](O[C@@H]1CO)Oc1ccc(OC)cc1.OC.O
Title of publication	Synthesis of CH2-linked alpha(2,3)sialylgalactose analogue: on the stereoselectivity of the key Ireland-Claisen rearrangement.
Authors of publication	Watanabe, Toru; Hirai, Go; Kato, Marie; Hashizume, Daisuke; Miyagi, Taeko; Sodeoka, Mikiko
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	19
Pages of publication	4167 - 4170
a	6.0684 ± 0.0002 Å
b	8.3967 ± 0.0003 Å
c	29.0292 ± 0.0008 Å
α	90°
β	95.6566 ± 0.0013°
γ	90°
Cell volume	1471.97 ± 0.08 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 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	0.0482
Residual factor for significantly intense reflections	0.0363
Weighted residual factors for significantly intense reflections	0.0879
Weighted residual factors for all reflections included in the refinement	0.0934
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	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.	1504850.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504850.cif
42417	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504850 via cif-deposit CGI script.	1504850.cif