Crystallography Open Database

Information card for entry 7054622

Preview

Coordinates	7054622.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H47 N5 O9
Calculated formula	C29 H47 N5 O9
SMILES	O(C)C(=O)[C@@H](NC(=O)[C@H]1CC=CC[C@H]1NC(=O)[C@@H](NC(=O)[C@H]1CC=CC[C@H]1NC(=O)[C@@H](NC(=O)OC(C)(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	9.4408 ± 0.0003 Å
b	11.5247 ± 0.0003 Å
c	15.054 ± 0.0004 Å
α	90°
β	91.567 ± 0.0015°
γ	90°
Cell volume	1637.3 ± 0.08 Å³
Cell temperature	301.4 K
Ambient diffraction temperature	301.4 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	0.0726
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for significantly intense reflections	0.1181
Weighted residual factors for all reflections included in the refinement	0.1331
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
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.	7054622.cif
138794	2015-06-07	cif/ Updating files of 7054621, 7054622, 7054623, 7054624 Original log message: Adding full bibliography for 7054621--7054624.cif.	7054622.cif
129485	2015-01-09	cif/ Adding structures of 7054621, 7054622, 7054623, 7054624 via cif-deposit CGI script.	7054622.cif