Crystallography Open Database

Information card for entry 1506705

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Structure parameters

Formula	C21 H33 I O6
Calculated formula	C21 H33 I O6
SMILES	I[C@H]1[C@@H]([C@@H]([C@H]([C@H](COC(=O)[C@]23CC[C@@](C(=O)O3)(C2(C)C)C)C)OCOC)C)C1
Title of publication	Design, total synthesis, and evaluation of C13-C14 cyclopropane analogues of (+)-discodermolide.
Authors of publication	Smith, 3rd, Amos B; Xian, Ming; Liu, Fenghua
Journal of publication	Organic letters
Year of publication	2005
Journal volume	7
Journal issue	21
Pages of publication	4613 - 4616
a	10.7031 ± 0.0017 Å
b	7.6834 ± 0.0011 Å
c	14.286 ± 0.002 Å
α	90°
β	96.923 ± 0.001°
γ	90°
Cell volume	1166.3 ± 0.3 Å³
Cell temperature	143 ± 1 K
Ambient diffraction temperature	143 ± 1 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	0.0282
Residual factor for significantly intense reflections	0.0266
Weighted residual factors for significantly intense reflections	0.0633
Weighted residual factors for all reflections included in the refinement	0.0646
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	0.71069 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.	1506705.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.	1506705.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506705.cif
50520	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506705 via cif-deposit CGI script.	1506705.cif