Crystallography Open Database

Information card for entry 4114441

Preview

Coordinates	4114441.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H17 N O
Calculated formula	C14 H17 N O
SMILES	O=C(N1C2CCC1CC2)c1ccc(C)cc1
Title of publication	An Evaluation of Amide Group Planarity in 7-Azabicyclo[2.2.1]heptane Amides. Low Amide Bond Rotation Barrier in Solution
Authors of publication	Yuko Otani; Osamu Nagae; Yuji Naruse; Satoshi Inagaki; Masashi Ohno; Kentaro Yamaguchi; Gaku Yamamoto; Masanobu Uchiyama; Tomohiko Ohwada
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	15191 - 15199
a	6.922 ± 0.001 Å
b	14.335 ± 0.003 Å
c	11.798 ± 0.002 Å
α	90°
β	98.85 ± 0.002°
γ	90°
Cell volume	1156.7 ± 0.4 Å³
Cell temperature	120.2 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 significantly intense reflections	0.0476
Weighted residual factors for all reflections included in the refinement	0.0639
Goodness-of-fit parameter for all reflections included in the refinement	0.853
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4114441.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114441.cif
67767	2012-10-04	cif/ Adding structures of 4114441 via cif-deposit CGI script.	4114441.cif