Crystallography Open Database

Information card for entry 4036165

Preview

Coordinates	4036165.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H21 N O3 S
Calculated formula	C12 H21 N O3 S
SMILES	S(=O)(N[C@@H]1CCC21CC(C2)C(=O)O)C(C)(C)C
Title of publication	Synthesis and structural analysis of angular monoprotected diamines based on spiro[3.3]heptane scaffold.
Authors of publication	Chernykh, Anton V.; Radchenko, Dmytro S.; Grygorenko, Oleksandr O.; Daniliuc, Constantin G.; Volochnyuk, Dmitriy M.; Komarov, Igor V.
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	8
Pages of publication	3974 - 3981
a	9.1086 ± 0.0002 Å
b	9.1086 ± 0.0002 Å
c	29.0117 ± 0.0008 Å
α	90°
β	90°
γ	120°
Cell volume	2084.52 ± 0.09 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	5
Space group number	152
Hermann-Mauguin space group symbol	P 31 2 1
Hall space group symbol	P 31 2"
Residual factor for all reflections	0.0415
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.0951
Weighted residual factors for all reflections included in the refinement	0.0977
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
234337 (current)	2019-11-23	cif/ Adding structures of 4036164, 4036165, 4036166, 4036167 via cif-deposit CGI script.	4036165.cif