Crystallography Open Database

Information card for entry 1520615

1520614 << 1520615 >> 1520616

Preview

Coordinates	1520615.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H17 N O2
Calculated formula	C18 H17 N O2
SMILES	O1c2c(N(Cc3ccccc3)C3(C1)C=COC3)cccc2
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	8.0166 ± 0.0006 Å
b	15.8594 ± 0.0012 Å
c	11.2674 ± 0.0009 Å
α	90°
β	98.788 ± 0.002°
γ	90°
Cell volume	1415.7 ± 0.19 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	0.0523
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.1039
Weighted residual factors for all reflections included in the refinement	0.109
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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.	1520615.cif
139436	2015-06-20	cif/ Adding structures of 1520615 via cif-deposit CGI script.	1520615.cif