Crystallography Open Database

Information card for entry 4111271

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Structure parameters

Formula	C14 H20 I2 N2 O3
Calculated formula	C14 H20 I2 N2 O3
SMILES	Ic1cocc1I.O=C1N(CCC1)C.O=C1N(CCC1)C
Title of publication	Total Synthesis of (-)-Heptemerone B and (-)-Guanacastepene E
Authors of publication	Aubry K. Miller; Chambers C. Hughes; Joshua J. Kennedy-Smith; Stefan N. Gradl; Dirk Trauner
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	17057 - 17062
a	9.7244 ± 0.0007 Å
b	10.2254 ± 0.0008 Å
c	10.4074 ± 0.0008 Å
α	90.903 ± 0.002°
β	101.474 ± 0.002°
γ	116.339 ± 0.002°
Cell volume	902.5 ± 0.12 Å³
Cell temperature	152.2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for all reflections included in the refinement	0.0541
Goodness-of-fit parameter for all reflections included in the refinement	1.426
Diffraction radiation wavelength	0.7107 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.	4111271.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4111271.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111271.cif
60796	2012-06-18	cif/ Adding structures of 4111271 via cif-deposit CGI script.	4111271.cif