Crystallography Open Database

Information card for entry 7155239

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Structure parameters

Chemical name	(3R,14R,16S,E)-16-(tert-butyl)-3,8,14-trimethyl-1-oxa-8-azacyclohexadec-10-ene-2,9-dione
Formula	C21 H37 N O3
Calculated formula	C21 H37 N O3
SMILES	O=C1N(CCCC[C@H](C(=O)O[C@@H](C[C@@H](CC/C=C/1)C)C(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	5.615 ± 0.003 Å
b	10.654 ± 0.005 Å
c	35.955 ± 0.017 Å
α	90°
β	90°
γ	90°
Cell volume	2150.9 ± 1.8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0617
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.0607
Weighted residual factors for all reflections included in the refinement	0.0628
Goodness-of-fit parameter for all reflections included in the refinement	1.618
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7155239.cif
187187	2016-10-08	cif/ Updating files of 7155237, 7155238, 7155239 Original log message: Adding full bibliography for 7155237--7155239.cif.	7155239.cif
185728	2016-08-10	cif/ Adding structures of 7155237, 7155238, 7155239 via cif-deposit CGI script.	7155239.cif