Crystallography Open Database

Information card for entry 7157688

Preview

Coordinates	7157688.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H15 N O3
Calculated formula	C16 H15 N O3
SMILES	C1(=O)O[C@@H](CN1c1ccccc1)[C@@H](c1ccccc1)O.C1(=O)O[C@H](CN1c1ccccc1)[C@H](c1ccccc1)O
Title of publication	Regioselectivity of the trifluoroethanol-promoted intramolecular <i>N</i>-Boc-epoxide cyclization towards 1,3-oxazolidin-2-ones and 1,3-oxazinan-2-ones.
Authors of publication	Borgohain, Hemi; Talukdar, Kangkan; Sarma, Bipul; Das, Sajal Kumar
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	37
Pages of publication	7401 - 7413
a	7.313 ± 0.001 Å
b	9.4042 ± 0.0012 Å
c	9.8866 ± 0.0013 Å
α	97.32 ± 0.007°
β	95.213 ± 0.007°
γ	94.533 ± 0.007°
Cell volume	668.77 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0639
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.1199
Weighted residual factors for all reflections included in the refinement	0.1413
Goodness-of-fit parameter for all reflections included in the refinement	0.78
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
258947 (current)	2020-11-06	cif/ Updating files of 7157687, 7157688 Original log message: Adding full bibliography for 7157687--7157688.cif.	7157688.cif
255819	2020-09-03	cif/ Adding structures of 7157687, 7157688 via cif-deposit CGI script.	7157688.cif