Crystallography Open Database

Information card for entry 1501977

1501976 << 1501977 >> 1501978

Preview

Coordinates	1501977.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H16 O3 S
Calculated formula	C12 H16 O3 S
SMILES	S(=O)(CCC1OCCO1)c1ccc(cc1)C
Title of publication	Iterative stereospecific reagent-controlled homologation using a functionalized α-chloroalkyllithium: synthesis of cyclic targets related to epibatidine.
Authors of publication	Emerson, Christopher R.; Zakharov, Lev N.; Blakemore, Paul R.
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	6
Pages of publication	1318 - 1321
a	7.894 ± 0.0009 Å
b	5.7394 ± 0.0006 Å
c	13.2234 ± 0.0014 Å
α	90°
β	99.583 ± 0.002°
γ	90°
Cell volume	590.75 ± 0.11 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0234
Residual factor for significantly intense reflections	0.0231
Weighted residual factors for significantly intense reflections	0.0612
Weighted residual factors for all reflections included in the refinement	0.0615
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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.	1501977.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1501977.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1501977.cif
35313	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1501977, 1501978, 1501979, 1501980 via cif-deposit CGI script.	1501977.cif