Crystallography Open Database

Information card for entry 7157975

Preview

Coordinates	7157975.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H15 I N2 O3
Calculated formula	C19 H15 I N2 O3
SMILES	I[C@H]([C@H]1N(O[C@@H]2C(=O)N(C(=O)[C@H]12)C)c1ccccc1)c1ccccc1.I[C@H](c1ccccc1)[C@@H]1N(O[C@@H]2[C@H]1C(=O)N(C)C2=O)c1ccccc1
Title of publication	Catalyst-free synthesis of isoxazolidine from nitrosoarene and haloalkyne via a 1,2-halo-migration/[3 + 2] cycloaddition cascade.
Authors of publication	Qiu, Shaotong; Cao, Tongxiang; Zhu, Shifa
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	14
Pages of publication	3139 - 3143
a	20.0555 ± 0.001 Å
b	7.4291 ± 0.0005 Å
c	23.0509 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	3434.5 ± 0.3 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0404
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.0638
Weighted residual factors for all reflections included in the refinement	0.0678
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
264952 (current)	2021-05-05	cif/ Updating files of 7157974, 7157975 Original log message: Adding full bibliography for 7157974--7157975.cif.	7157975.cif
263156	2021-03-19	cif/ Adding structures of 7157974, 7157975 via cif-deposit CGI script.	7157975.cif