Crystallography Open Database

Information card for entry 1520758

1520757 << 1520758 >> 1520759

Preview

Coordinates	1520758.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H33 N O9
Calculated formula	C22 H33 N O9
SMILES	O1[C@@H]2[C@H](C=C)[C@@](NC(=O)OC(C)(C)C)([C@@H]3OC(O[C@@H]3[C@]32OC(OC3)(C)C)(C)C)[C@H](O)C1=O.O1[C@H]2[C@@H](C=C)[C@](NC(=O)OC(C)(C)C)([C@H]3OC(O[C@H]3[C@@]32OC(OC3)(C)C)(C)C)[C@@H](O)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	9.9044 ± 0.001 Å
b	11.8847 ± 0.0011 Å
c	11.9608 ± 0.0011 Å
α	60.57 ± 0.005°
β	81.21 ± 0.006°
γ	75.803 ± 0.005°
Cell volume	1187.9 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0504
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.0963
Weighted residual factors for all reflections included in the refinement	0.1033
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
140046 (current)	2015-07-05	cif/ Adding structures of 1520758 via cif-deposit CGI script.	1520758.cif