Crystallography Open Database

Information card for entry 7127656

Preview

Coordinates	7127656.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H17 N2 O3 S
Calculated formula	C9 H17 N2 O3 S
SMILES	S1(=O)(=O)N[C@@H](CCC)C[C@@H]2N1CCOC2.S1(=O)(=O)N[C@H](CCC)C[C@H]2N1CCOC2
Title of publication	Regioselective side-chain amination of 2-alkyl azacycles by radical translocation: total synthesis of tetraponerine T8.
Authors of publication	Griggs, Samuel D.; Martin-Roncero, Alejandro; Nelson, Adam; Marsden, Stephen P.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	7
Pages of publication	919 - 922
a	9.3294 ± 0.0005 Å
b	20.3329 ± 0.0014 Å
c	12.2453 ± 0.0009 Å
α	90°
β	97.005 ± 0.007°
γ	90°
Cell volume	2305.5 ± 0.3 Å³
Cell temperature	120 ± 0.1 K
Ambient diffraction temperature	120 ± 0.1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1114
Residual factor for significantly intense reflections	0.0818
Weighted residual factors for significantly intense reflections	0.1841
Weighted residual factors for all reflections included in the refinement	0.2002
Goodness-of-fit parameter for all reflections included in the refinement	1.083
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
261557 (current)	2021-02-05	cif/ Updating files of 7127654, 7127655, 7127656 Original log message: Adding full bibliography for 7127654--7127656.cif.	7127656.cif
259978	2020-12-19	cif/ Adding structures of 7127654, 7127655, 7127656 via cif-deposit CGI script.	7127656.cif