Crystallography Open Database

Information card for entry 4027776

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Structure parameters

Formula	C19 H16 I N O3
Calculated formula	C19 H16 I N O3
SMILES	IC1=C([C@@]23N(C1=O)CC(=O)[C@@H]2[C@H](C(=O)C(=C3)C)C)c1ccccc1
Title of publication	Diastereoselective and Enantioselective Desymmetrization of α-Substituted Cyclohexadienones via Intramolecular Stetter Reaction
Authors of publication	Min-Qiang Jia; Chuan Liu; Shu-Li You
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	10996 - 11001
a	7.2395 ± 0.0006 Å
b	11.7179 ± 0.001 Å
c	10.5844 ± 0.0009 Å
α	90°
β	105.319 ± 0.002°
γ	90°
Cell volume	865.99 ± 0.13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0261
Residual factor for significantly intense reflections	0.0255
Weighted residual factors for significantly intense reflections	0.0573
Weighted residual factors for all reflections included in the refinement	0.0577
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027776.cif
178456	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/77.	4027776.cif
81862	2013-04-17	cif/ Adding structures of 4027776 via cif-deposit CGI script.	4027776.cif