Crystallography Open Database

Information card for entry 4117320

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Structure parameters

Formula	C19 H20 I N O
Calculated formula	C19 H20 I N O
SMILES	Ic1c(N(Cc2ccccc2)C(=O)/C=C/C)c(cc(c1)C)C
Title of publication	Catalytic Asymmetric Synthesis of Axially Chiralo-Iodoanilides by Phase-Transfer Catalyzed Alkylations
Authors of publication	Seiji Shirakawa; Kun Liu; Keiji Maruoka
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	916 - 919
a	6.9538 ± 0.0002 Å
b	14.2273 ± 0.0004 Å
c	35.8922 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	3550.95 ± 0.16 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for significantly intense reflections	0.0529
Weighted residual factors for all reflections included in the refinement	0.1455
Goodness-of-fit parameter for all reflections included in the refinement	0.836
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
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.	4117320.cif
178944	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 4/11/73.	4117320.cif
74390	2013-02-26	cif/ Adding structures of 4117320 via cif-deposit CGI script.	4117320.cif