Crystallography Open Database

Information card for entry 1520614

1520613 << 1520614 >> 1520615

Preview

Coordinates	1520614.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-(benzyl(3-((4-methoxyphenyl)ethynyl)oxetan-3-yl)amino)phenol
Formula	C25 H23 N O3
Calculated formula	C25 H23 N O3
SMILES	O1CC(N(Cc2ccccc2)c2ccccc2O)(C1)C#Cc1ccc(OC)cc1
Title of publication	Addition of Trifluoroborates to Oxetanyl N,O-Acetals: Entry into Spiro and Fused Saturated Heterocycles.
Authors of publication	Brady, Patrick B.; Carreira, Erick M.
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	13
Pages of publication	3350 - 3353
a	9.4141 ± 0.0007 Å
b	23.293 ± 0.0014 Å
c	9.0609 ± 0.0006 Å
α	90°
β	92.942 ± 0.003°
γ	90°
Cell volume	1984.3 ± 0.2 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100 ± 0.2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0479
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.0926
Weighted residual factors for all reflections included in the refinement	0.0987
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
140260 (current)	2015-07-05	cif/ Updating files of 1520614, 1520615 Original log message: Adding full bibliography for 1520614--1520615.cif.	1520614.cif
139435	2015-06-20	cif/ Adding structures of 1520614 via cif-deposit CGI script.	1520614.cif