Crystallography Open Database

Information card for entry 1513162

Preview

Coordinates	1513162.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H18 O2
Calculated formula	C9 H18 O2
SMILES	[C@H]1([C@@H](CCC1)CO)[C@H](C)CO.[C@@H]1([C@H](CCC1)CO)[C@@H](C)CO
Title of publication	Formal [4 + 1]- and [5 + 1]-Annulation by an SN2‒Conjugate Addition Sequence: Stereoselective Synthesis of Highly Substituted Carbocyles
Authors of publication	Tong, Benny Meng Kiat; Chen, Hui; Chong, Sin Yee; Heng, Yi Li; Chiba, Shunsuke
Journal of publication	Organic Letters
Year of publication	2013
Journal volume	15
Journal issue	23
Pages of publication	6111
a	15.3408 ± 0.0008 Å
b	44.262 ± 0.002 Å
c	5.177 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	3515.3 ± 0.3 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	3
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0373
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.0889
Weighted residual factors for all reflections included in the refinement	0.0911
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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.	1513162.cif
91740	2013-12-13	cif/ Adding structures of 1513162 via cif-deposit CGI script.	1513162.cif