Crystallography Open Database

Information card for entry 1520759

1520758 << 1520759 >> 1520760

Preview

Coordinates	1520759.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H27 N O10
Calculated formula	C19 H27 N O10
SMILES	O1[C@@H]2[C@@H]3COC(=O)N[C@]3([C@@H]3OC(O[C@@H]3[C@]32OC(OC3)(C)C)(C)C)[C@H](OCOC)C1=O.O1[C@H]2[C@H]3COC(=O)N[C@@]3([C@H]3OC(O[C@H]3[C@@]32OC(OC3)(C)C)(C)C)[C@@H](OCOC)C1=O
Title of publication	Formal Synthesis of (±)-Tetrodotoxin via the Oxidative Amidation of a Phenol: On the Structure of the Sato Lactone.
Authors of publication	Xu, Sanjia; Ciufolini, Marco A.
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	10
Pages of publication	2424 - 2427
a	10.5221 ± 0.0019 Å
b	10.6666 ± 0.0019 Å
c	10.7161 ± 0.0019 Å
α	74.105 ± 0.004°
β	73.746 ± 0.004°
γ	61.845 ± 0.004°
Cell volume	1003.6 ± 0.3 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0642
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.1043
Weighted residual factors for all reflections included in the refinement	0.1145
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation probe	x-ray
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
140047 (current)	2015-07-05	cif/ Adding structures of 1520759 via cif-deposit CGI script.	1520759.cif