Crystallography Open Database

Information card for entry 4113769

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Structure parameters

Formula	C12 H13 I O3
Calculated formula	C12 H13 I O3
SMILES	IC1=C(C(=O)[C@@H]2[C@](C1=O)(CC(=O)CC2)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	9.2413 ± 0.0011 Å
b	6.7008 ± 0.0008 Å
c	19.746 ± 0.002 Å
α	90°
β	100.454 ± 0.002°
γ	90°
Cell volume	1202.5 ± 0.2 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 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	0.0356
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for significantly intense reflections	0.0895
Weighted residual factors for all reflections included in the refinement	0.0905
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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.	4113769.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.	4113769.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113769.cif
67041	2012-09-18	cif/ Adding structures of 4113769 via cif-deposit CGI script.	4113769.cif