Crystallography Open Database

Information card for entry 1520223

1520222 << 1520223 >> 1520224

Preview

Coordinates	1520223.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H16 Cl3 N O3
Calculated formula	C14 H16 Cl3 N O3
SMILES	ClC(Cl)(C(=O)N[C@@H]([C@H](C(=C)CO)CO)c1ccccc1)Cl
Title of publication	Tetrahydro-1,3-oxazepines via Intramolecular Amination of Cyclopropylmethyl Cation.
Authors of publication	Skvorcova, Marija; Grigorjeva, Liene; Jirgensons, Aigars
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	12
Pages of publication	2902 - 2904
a	16.1172 ± 0.0012 Å
b	16.1172 ± 0.0012 Å
c	5.6393 ± 0.0004 Å
α	90°
β	90°
γ	120°
Cell volume	1268.63 ± 0.16 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	145
Hermann-Mauguin space group symbol	P 32
Hall space group symbol	P 32
Residual factor for all reflections	0.2304
Residual factor for significantly intense reflections	0.0888
Weighted residual factors for significantly intense reflections	0.1849
Weighted residual factors for all reflections included in the refinement	0.2421
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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
141403 (current)	2015-07-09	cif/ Updating files of 1520223 Original log message: Adding full bibliography for 1520223.cif.	1520223.cif
137805	2015-06-04	cif/ Adding structures of 1520223 via cif-deposit CGI script.	1520223.cif