Crystallography Open Database

Information card for entry 1529395

Preview

Coordinates	1529395.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H13 I O4
Calculated formula	C9 H13 I O4
SMILES	IC1=C[C@H](O)[C@@H](O)[C@@H]2OC(O[C@H]12)(C)C
Title of publication	Chemoenzymatic Synthesis of (+)-Asperpentyn and the Enantiomer of the Structure Assigned to Aspergillusol A.
Authors of publication	Lan, Ping; White, Lauren E.; Taher, Ehab S.; Guest, Prudence E.; Banwell, Martin G.; Willis, Anthony C.
Journal of publication	Journal of natural products
Year of publication	2015
Journal volume	78
Journal issue	8
Pages of publication	1963 - 1968
a	17.7416 ± 0.0004 Å
b	5.1188 ± 0.0001 Å
c	12.1148 ± 0.0003 Å
α	90°
β	92.9213 ± 0.0013°
γ	90°
Cell volume	1098.78 ± 0.04 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0259
Residual factor for significantly intense reflections	0.0237
Weighted residual factors for all reflections	0.0578
Weighted residual factors for significantly intense reflections	0.0566
Weighted residual factors for all reflections included in the refinement	0.0578
Goodness-of-fit parameter for all reflections included in the refinement	0.9985
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1529395.cif
154673	2015-09-06	cif/ Updating files of 1529395, 1529396, 1529397 Original log message: Adding full bibliography for 1529395--1529397.cif.	1529395.cif
153440	2015-08-15	cif/ Adding structures of 1529395 via cif-deposit CGI script.	1529395.cif