Crystallography Open Database

Information card for entry 1505579

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Structure parameters

Formula	C23 H22 N4 O15
Calculated formula	C23 H22 N4 O15
SMILES	[C@H]1(C[C@H]([C@]([C@H](C)O1)([C@H](C)OC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O)O)OC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O)OC
Title of publication	Stereoselective synthesis of methyl 7-dihydro-trioxacarcinoside B.
Authors of publication	König, Christian M; Harms, Klaus; Koert, Ulrich
Journal of publication	Organic letters
Year of publication	2007
Journal volume	9
Journal issue	23
Pages of publication	4777 - 4779
a	12.3183 ± 0.0007 Å
b	12.3183 ± 0.0007 Å
c	29.975 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	3939 ± 0.4 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
Space group number	154
Hermann-Mauguin space group symbol	P 32 2 1
Hall space group symbol	P 32 2"
Residual factor for all reflections	0.0851
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.0507
Weighted residual factors for all reflections included in the refinement	0.0595
Goodness-of-fit parameter for all reflections included in the refinement	0.874
Diffraction radiation probe	x-ray
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.	1505579.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.	1505579.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505579.cif
45748	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 1505579 via cif-deposit CGI script.	1505579.cif