Crystallography Open Database

Information card for entry 7054621

Preview

Coordinates	7054621.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H33 N3 O7
Calculated formula	C19 H33 N3 O7
SMILES	O(C)C(=O)[C@@H](NC(=O)[C@H]1CC=CC[C@H]1NC(=O)[C@@H](NC(=O)OC(C)(C)C)C)C.O
Title of publication	cis-2-Aminocyclohex-4-enecarboxylic acid as a new building block of helical foldamers
Authors of publication	Kwon, Sunmi; Kang, Philjae; Choi, Moon-Gun; Choi, Soo Hyuk
Journal of publication	New J. Chem.
Year of publication	2015
Journal volume	39
Journal issue	5
Pages of publication	3221
a	9.4237 ± 0.0006 Å
b	11.6936 ± 0.0007 Å
c	9.8675 ± 0.0007 Å
α	90°
β	95.103 ± 0.002°
γ	90°
Cell volume	1083.06 ± 0.12 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0404
Residual factor for significantly intense reflections	0.0319
Weighted residual factors for significantly intense reflections	0.0681
Weighted residual factors for all reflections included in the refinement	0.0718
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
180100 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/46.	7054621.cif
138794	2015-06-07	cif/ Updating files of 7054621, 7054622, 7054623, 7054624 Original log message: Adding full bibliography for 7054621--7054624.cif.	7054621.cif
129485	2015-01-09	cif/ Adding structures of 7054621, 7054622, 7054623, 7054624 via cif-deposit CGI script.	7054621.cif