Crystallography Open Database

Information card for entry 1516691

Preview

Coordinates	1516691.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H19 N O2
Calculated formula	C18 H19 N O2
SMILES	C1[C@@H]2[C@H]3C(=O)N(C(=O)[C@H]3[C@H]1C=C2)c1c(cccc1)C(C)C
Title of publication	Experimental Study of the Cooperativity of CH-π Interactions.
Authors of publication	Zhao, Chen; Li, Ping; Smith, Mark D.; Pellechia, Perry J.; Shimizu, Ken D.
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	13
Pages of publication	3520 - 3523
a	10.9901 ± 0.0006 Å
b	11.6965 ± 0.0007 Å
c	13.3134 ± 0.0008 Å
α	66.633 ± 0.001°
β	67.953 ± 0.001°
γ	82.977 ± 0.001°
Cell volume	1455.43 ± 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	0.0526
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.1112
Weighted residual factors for all reflections included in the refinement	0.1175
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516691.cif
119278	2014-07-05	cif/ Updating files of 1516691, 1516692, 1516693, 1516694 Original log message: Adding full bibliography for 1516691--1516694.cif.	1516691.cif
117906	2014-06-20	cif/ Adding structures of 1516691 via cif-deposit CGI script.	1516691.cif