Crystallography Open Database

Information card for entry 1504244

Preview

Coordinates	1504244.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H21 N O4 S2
Calculated formula	C23 H21 N O4 S2
SMILES	S(=O)(=O)(N1CC(=C[C@@H]1c1ccccc1)S(=O)(=O)c1ccccc1)c1ccc(cc1)C
Title of publication	Allenyl sulfones and allenyl sulfides in the synthesis of 3-pyrrolines. A novel nucleophilic [3 + 2] cycloaddition on allenyl sulfones giving rearranged cycloadducts.
Authors of publication	Moreno-Clavijo, Elena; Carmona, Ana T.; Reissig, Hans-Ulrich; Moreno-Vargas, Antonio J; Alvarez, Eleuterio; Robina, Inmaculada
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	21
Pages of publication	4778 - 4781
a	6.0566 ± 0.0005 Å
b	11.2097 ± 0.0009 Å
c	30.664 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2081.9 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1243
Residual factor for significantly intense reflections	0.06
Weighted residual factors for significantly intense reflections	0.11
Weighted residual factors for all reflections included in the refinement	0.1303
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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.	1504244.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504244.cif
39536	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504244, 1504245 via cif-deposit CGI script.	1504244.cif