Crystallography Open Database

Information card for entry 1502900

Preview

Coordinates	1502900.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H30 N4 O6 S
Calculated formula	C28 H30 N4 O6 S
SMILES	S(=O)(=O)(N1CC2=C(C1)[C@@]1(N3N([C@]2(C[C@]1(C)C(=O)OC)C)C(=O)N(C3=O)c1ccccc1)C)c1ccc(cc1)C.S(=O)(=O)(N1CC2=C(C1)[C@]1(N3N([C@@]2(C[C@@]1(C)C(=O)OC)C)C(=O)N(C3=O)c1ccccc1)C)c1ccc(cc1)C
Title of publication	Synthesis of unique scaffolds via Diels-Alder cycloadditions of tetrasubstituted cyclohexadienes.
Authors of publication	Jones, Amanda L.; Snyder, John K.
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	7
Pages of publication	1592 - 1595
a	29.196 ± 0.01 Å
b	11.506 ± 0.004 Å
c	19.556 ± 0.007 Å
α	90°
β	123.663 ± 0.005°
γ	90°
Cell volume	5468 ± 3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0666
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.1031
Weighted residual factors for all reflections included in the refinement	0.1262
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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.	1502900.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502900.cif
36852	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502900 via cif-deposit CGI script.	1502900.cif