Crystallography Open Database

Information card for entry 4109365

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Structure parameters

Formula	C22 H28 N2 O6
Calculated formula	C22 H28 N2 O6
SMILES	O(C(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1)[C@@H](C(C)(C)C)[C@H]1C(=C)[C@H]2C[C@@H](C1)C2(C)C
Title of publication	Highly Diastereoselective Synthesis of Homoallylic Alcohols Bearing Adjacent Quaternary Centers Using Substituted Allylic Zinc Reagents
Authors of publication	Hongjun Ren; Guillaume Dunet; Peter Mayer; Paul Knochel
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	5376 - 5377
a	10.0151 ± 0.0003 Å
b	9.6694 ± 0.0002 Å
c	11.7012 ± 0.0003 Å
α	90°
β	108.036 ± 0.0015°
γ	90°
Cell volume	1077.46 ± 0.05 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 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	0.0528
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for significantly intense reflections	0.0866
Weighted residual factors for all reflections included in the refinement	0.0943
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
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.	4109365.cif
178839	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 4/10/93.	4109365.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109365.cif
58131	2012-05-25	cif/ Adding structures of 4109365 via cif-deposit CGI script.	4109365.cif