Crystallography Open Database

Information card for entry 4036166

Preview

Coordinates	4036166.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H21 N O3 S
Calculated formula	C12 H21 N O3 S
SMILES	S(N[C@H]1CCC21CC(C2)C(=O)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	6.4823 ± 0.0004 Å
b	8.3175 ± 0.0006 Å
c	13.0478 ± 0.0008 Å
α	90°
β	93.143 ± 0.004°
γ	90°
Cell volume	702.43 ± 0.08 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0482
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.1134
Weighted residual factors for all reflections included in the refinement	0.1174
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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.	4036166.cif