Crystallography Open Database

Information card for entry 1507501

Preview

Coordinates	1507501.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H20 Cl N O2 S
Calculated formula	C20 H20 Cl N O2 S
SMILES	N1(S(=O)(=O)[C@H]2C=C[C@H](C[C@H]2C1)c1ccccc1)Cc1ccc(Cl)cc1.N1(S(=O)(=O)[C@@H]2C=C[C@@H](C[C@@H]2C1)c1ccccc1)Cc1ccc(Cl)cc1
Title of publication	Synthesis of Cyclic Sulfonamides through Intramolecular Diels−Alder Reactions
Authors of publication	Greig, Ian R.; Tozer, Matthew J.; Wright, Paul T.
Journal of publication	Organic Letters
Year of publication	2001
Journal volume	3
Journal issue	3
Pages of publication	369
a	6.15 ± 0.001 Å
b	10.433 ± 0.001 Å
c	14.725 ± 0.002 Å
α	74.73 ± 0.01°
β	87.33 ± 0.01°
γ	86.8 ± 0.01°
Cell volume	909.5 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0411
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.0909
Weighted residual factors for all reflections included in the refinement	0.0946
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1507501.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507501.cif
54210	2012-04-24	cif/ Adding structures of 1507501, 1507502 via cif-deposit CGI script.	1507501.cif