Crystallography Open Database

Information card for entry 7155238

Preview

Coordinates	7155238.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(14R,16R,E)-16-(tert-butyl)-14-methyl-1-oxa-8-azacyclohexadec-10-ene-2,9-dione
Formula	C19 H33 N O3
Calculated formula	C19 H33 N O3
SMILES	O=C1NCCCCCC(=O)O[C@H](C[C@@H](CCC=C1)C)C(C)(C)C
Title of publication	Synthesis and biological evaluation of palmyrolide A macrocycles as sodium channel blockers towards neuroprotection.
Authors of publication	Philkhana, Satish Chandra; Mehrotra, Suneet; Murray, Thomas F.; Reddy, D. Srinivasa
Journal of publication	Organic & biomolecular chemistry
Year of publication	2016
Journal volume	14
Journal issue	36
Pages of publication	8457 - 8473
a	11.998 ± 0.003 Å
b	8.74 ± 0.002 Å
c	18.751 ± 0.005 Å
α	90°
β	104.393 ± 0.006°
γ	90°
Cell volume	1904.6 ± 0.8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.1626
Residual factor for significantly intense reflections	0.0701
Weighted residual factors for significantly intense reflections	0.1336
Weighted residual factors for all reflections included in the refinement	0.1757
Goodness-of-fit parameter for all reflections included in the refinement	0.987
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
187187 (current)	2016-10-08	cif/ Updating files of 7155237, 7155238, 7155239 Original log message: Adding full bibliography for 7155237--7155239.cif.	7155238.cif
185728	2016-08-10	cif/ Adding structures of 7155237, 7155238, 7155239 via cif-deposit CGI script.	7155238.cif