Crystallography Open Database

Information card for entry 4119190

4119189 << 4119190 >> 4119191

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Structure parameters

Formula	C18 H19 I O7
Calculated formula	C18 H19 I O7
Title of publication	Total Synthesis of (\±)-Bisabosqual A
Authors of publication	Christopher W. am Ende; Zhou Zhou; Kathlyn A. Parker
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	582 - 585
a	13.4295 ± 0.0004 Å
b	15.0649 ± 0.0004 Å
c	9.8384 ± 0.0003 Å
α	90°
β	104.678 ± 0.002°
γ	90°
Cell volume	1925.49 ± 0.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0682
Residual factor for significantly intense reflections	0.0628
Weighted residual factors for significantly intense reflections	0.1705
Weighted residual factors for all reflections included in the refinement	0.177
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4119190.cif
178962	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/91.	4119190.cif
103260	2014-02-27	cif/ Adding structures of 4119190 via cif-deposit CGI script.	4119190.cif