Crystallography Open Database

Information card for entry 1504638

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Structure parameters

Formula	C22 H28 I2 O6
Calculated formula	C22 H28 I2 O6
SMILES	IC1=C[C@@H](OC(=O)C)[C@@H]([C@H](C1=O)[C@H]1C(=O)C(=C[C@@H](OC(=O)C)[C@@H]1CCC)I)CCC
Title of publication	Stereocontrolled assembly of the C3/C3' dideoxy core of lomaiviticin A/B and congeners.
Authors of publication	Zhang, Weidong; Baranczak, Aleksandra; Sulikowski, Gary A.
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	10
Pages of publication	1939 - 1941
a	12.519 ± 0.002 Å
b	10.3339 ± 0.0017 Å
c	19.227 ± 0.003 Å
α	90°
β	94.307 ± 0.009°
γ	90°
Cell volume	2480.4 ± 0.7 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 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	0.0394
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.0628
Weighted residual factors for all reflections included in the refinement	0.0649
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1504638.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.	1504638.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504638.cif
42243	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504638 via cif-deposit CGI script.	1504638.cif