Crystallography Open Database

Information card for entry 7153905

Preview

Coordinates	7153905.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H36 F2 N2 O5 S2
Calculated formula	C42 H36 F2 N2 O5 S2
SMILES	C1N(S(=O)(=O)c2ccccc2)CC2(/C1=C(/c1ccc(F)cc1)c1ccc(cc1)C(=O)C)CC(=C\c1ccc(F)cc1)\CN(S(=O)(=O)c1ccccc1)C2
Title of publication	One-step synthesis of diazaspiro[4.5]decane scaffolds with exocyclic double bonds.
Authors of publication	Li, Lidong; Hu, Qiong; Zhou, Pingping; Xie, Haifeng; Zhang, Xiaorong; Zhang, Hao; Hu, Yadong; Yin, Fei; Hu, Yimin
Journal of publication	Organic & biomolecular chemistry
Year of publication	2014
Journal volume	12
Journal issue	29
Pages of publication	5356 - 5359
a	13.2055 ± 0.0012 Å
b	13.6518 ± 0.0012 Å
c	14.051 ± 0.0013 Å
α	71.739 ± 0.001°
β	63.879 ± 0.001°
γ	63.428 ± 0.001°
Cell volume	2012.7 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1361
Residual factor for significantly intense reflections	0.096
Weighted residual factors for significantly intense reflections	0.3009
Weighted residual factors for all reflections included in the refinement	0.336
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
180325 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/39.	7153905.cif
119521	2014-07-07	cif/ Updating files of 7153905, 7153906, 7153907 Original log message: Adding full bibliography for 7153905--7153907.cif.	7153905.cif
116464	2014-06-12	cif/ Adding structures of 7153905, 7153906, 7153907 via cif-deposit CGI script.	7153905.cif