Crystallography Open Database

Information card for entry 7222345

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Structure parameters

Formula	C14 H20 I N O3
Calculated formula	C14 H20 I N O3
SMILES	c1(ccccc1I)OC[C@H](C)NC(=O)OC(C)(C)C
Title of publication	Copper-Catalysed Cross-Coupling Affected by the Smiles Rearrangement: A New Chapter on Diversifying the Synthesis of Chiral Fluorinated 1,4-Benzoxazine Derivatives
Authors of publication	Alapour, Saba; Ramjugernath, Deresh; Koorbanally, Neil
Journal of publication	RSC Adv.
Year of publication	2015
a	5.1123 ± 0.0001 Å
b	13.3078 ± 0.0003 Å
c	22.6516 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1541.07 ± 0.06 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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 all reflections	0.0249
Residual factor for significantly intense reflections	0.0241
Weighted residual factors for significantly intense reflections	0.0601
Weighted residual factors for all reflections included in the refinement	0.0605
Goodness-of-fit parameter for all reflections included in the refinement	0.941
Diffraction radiation probe	x-ray
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7222345.cif
211332	2018-10-05	cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter.	7222345.cif
159037	2015-09-29	cif/ Adding structures of 7222343, 7222344, 7222345, 7222346 via cif-deposit CGI script.	7222345.cif