Crystallography Open Database

Information card for entry 4031008

Preview

Coordinates	4031008.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H63 N O2 Si
Calculated formula	C40 H63 N O2 Si
SMILES	[Si](C#C[C@@H](OC(=O)Nc1cccc2ccccc12)/C=C/CCCCCCCCCCCCCCC)(C(C)C)(C(C)C)C(C)C
Title of publication	Asymmetric synthesis and biological evaluation of natural or bioinspired cytotoxic c2-symmetrical lipids with two terminal chiral alkynylcarbinol pharmacophores.
Authors of publication	Listunov, Dymytrii; Fabing, Isabelle; Saffon-Merceron, Nathalie; Gaspard, Hafida; Volovenko, Yulian; Maraval, Valérie; Chauvin, Remi; Génisson, Yves
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	11
Pages of publication	5386 - 5394
a	23.139 ± 0.005 Å
b	7.1275 ± 0.0015 Å
c	23.454 ± 0.005 Å
α	90°
β	96.439 ± 0.007°
γ	90°
Cell volume	3843.7 ± 1.4 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.1594
Residual factor for significantly intense reflections	0.0653
Weighted residual factors for significantly intense reflections	0.1086
Weighted residual factors for all reflections included in the refinement	0.137
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
140159 (current)	2015-07-05	cif/ Updating files of 4031008, 4031009 Original log message: Adding full bibliography for 4031008--4031009.cif.	4031008.cif
136996	2015-05-20	cif/ Adding structures of 4031008, 4031009 via cif-deposit CGI script.	4031008.cif