Crystallography Open Database

Information card for entry 1518719

Preview

Coordinates	1518719.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Organics
Chemical name	Organics
Formula	C18 H26 O4 Si
Calculated formula	C18 H26 O4 Si
SMILES	[Si](OC1=C2C3(C=CC(C1)(C=C3)OC)COC2=O)(C)(C)C(C)(C)C
Title of publication	Straightforward Access to the [3.2.2]Nonatriene Structural Framework via Intramolecular Cyclopropenation/Buchner Reaction/Cope Rearrangement Cascade.
Authors of publication	Xu, Xinfang; Wang, Xiangbo; Zavalij, Peter Y.; Doyle, Michael P.
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	4
Pages of publication	790 - 793
a	6.1239 ± 0.0005 Å
b	16.8945 ± 0.0012 Å
c	17.8873 ± 0.0013 Å
α	91.468 ± 0.0009°
β	95.3024 ± 0.001°
γ	90.184 ± 0.0011°
Cell volume	1842.1 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0494
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.072
Weighted residual factors for all reflections included in the refinement	0.0761
Goodness-of-fit parameter for all reflections included in the refinement	1
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518719.cif
132988	2015-03-04	cif/ Updating files of 1518718, 1518719 Original log message: Adding full bibliography for 1518718--1518719.cif.	1518719.cif
131676	2015-02-11	cif/ Adding structures of 1518719 via cif-deposit CGI script.	1518719.cif