Crystallography Open Database

Information card for entry 4034007

Preview

Coordinates	4034007.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H17 N O3 S
Calculated formula	C16 H17 N O3 S
SMILES	S(=O)(=O)(N1[C@H]2[C@H]3CCC[C@@H]([C@@H]1C=C2)C3=O)c1ccccc1
Title of publication	Electronic Donation or Steric Contraction: A Spectroscopic and Structural Analysis of Medium-Sized Constrained Rings for Potential Long-Range Hyperconjugation.
Authors of publication	Lee, Robert; Bashrum, Bryan; Cagle, Ethan C.; Walters, Jillian; Massey, Jake; Zanghi, Monica; Birchfield, Carolyn; French, David; Joy, Jessica; Dos Passos Gomes, Gabriel; Wiget, Paul A.
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	16
Pages of publication	9897 - 9906
a	15.819 ± 0.0005 Å
b	6.6125 ± 0.0002 Å
c	13.7597 ± 0.0005 Å
α	90°
β	103.292 ± 0.002°
γ	90°
Cell volume	1400.75 ± 0.08 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.0557
Residual factor for significantly intense reflections	0.0512
Weighted residual factors for significantly intense reflections	0.1408
Weighted residual factors for all reflections included in the refinement	0.1453
Goodness-of-fit parameter for all reflections included in the refinement	1.093
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
222566 (current)	2019-11-04	cif/ Adding structures of 4034007 via cif-deposit CGI script.	4034007.cif