Crystallography Open Database

Information card for entry 7155237

Preview

Coordinates	7155237.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H35 N O3
Calculated formula	C20 H35 N O3
SMILES	O=C1[C@H](CCC=CN(C(=O)CCC[C@@H](C[C@@H](C(C)(C)C)O1)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	6.7242 ± 0.0003 Å
b	15.1813 ± 0.0007 Å
c	19.2667 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1966.79 ± 0.16 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0379
Residual factor for significantly intense reflections	0.0337
Weighted residual factors for significantly intense reflections	0.0761
Weighted residual factors for all reflections included in the refinement	0.0784
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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.	7155237.cif
185728	2016-08-10	cif/ Adding structures of 7155237, 7155238, 7155239 via cif-deposit CGI script.	7155237.cif