Crystallography Open Database

Information card for entry 4113770

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Structure parameters

Formula	C14 H15 I O2
Calculated formula	C14 H15 I O2
SMILES	IC1=C(C(=O)[C@@H]2[C@](C1=O)([C@@H]1C=C[C@H]2CC1)C)C
Title of publication	Triflimide Activation of a Chiral Oxazaborolidine Leads to a More General Catalytic System for Enantioselective Diels-Alder Addition
Authors of publication	Do Hyun Ryu; E. J. Corey
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	6388 - 6390
a	8.293 ± 0.002 Å
b	8.293 ± 0.002 Å
c	39.167 ± 0.014 Å
α	90°
β	90°
γ	90°
Cell volume	2693.7 ± 1.3 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	4
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for all reflections	0.048
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for significantly intense reflections	0.1122
Weighted residual factors for all reflections included in the refinement	0.1134
Goodness-of-fit parameter for all reflections included in the refinement	1.181
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
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.	4113770.cif
178908	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 4/11/37.	4113770.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113770.cif
67042	2012-09-18	cif/ Adding structures of 4113770 via cif-deposit CGI script.	4113770.cif