Crystallography Open Database

Information card for entry 4106658

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Structure parameters

Formula	C16 H17 Cl N2 O6
Calculated formula	C16 H17 Cl N2 O6
SMILES	Clc1c(C(=O)OC[C@@H]2C=CC[C@H]2C(=O)N(OC)C)ccc(N(=O)=O)c1
Title of publication	Catalysis-Based and Protecting-Group-Free Total Syntheses of the Marine Oxylipins Hybridalactone and the Ecklonialactones A, B, and C
Authors of publication	Volker Hickmann; Azusa Kondoh; Barbara Gabor; Manuel Alcarazo; Alois Fürstner
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	13471 - 13480
a	16.4887 ± 0.0006 Å
b	7.1507 ± 0.0003 Å
c	14.5744 ± 0.0006 Å
α	90°
β	101.336 ± 0.001°
γ	90°
Cell volume	1684.88 ± 0.12 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0281
Residual factor for significantly intense reflections	0.0267
Weighted residual factors for significantly intense reflections	0.0594
Weighted residual factors for all reflections included in the refinement	0.0598
Goodness-of-fit parameter for all reflections included in the refinement	1.083
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	Cu-Kα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4106658.cif
178812	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/66.	4106658.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106658.cif
53463	2012-04-20	cif/ Adding structures of 4106658 via cif-deposit CGI script.	4106658.cif