Crystallography Open Database

Information card for entry 1502005

1502004 << 1502005 >> 1502006

Preview

Coordinates	1502005.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H14 N4 O4 S
Calculated formula	C13 H14 N4 O4 S
SMILES	S(=O)(=O)(N(C)C)n1cc(nc1)/C=C1\n2c(C(=O)OC1)ccc2
Title of publication	Diversity-oriented approach to pyrrole-imidazole alkaloid frameworks.
Authors of publication	Bhandari, Manojkumar R.; Yousufuddin, Muhammed; Lovely, Carl J.
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	6
Pages of publication	1382 - 1385
a	9.7942 ± 0.0009 Å
b	12.2796 ± 0.0012 Å
c	12.112 ± 0.0012 Å
α	90°
β	103.887 ± 0.002°
γ	90°
Cell volume	1414.1 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0512
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.1137
Weighted residual factors for all reflections included in the refinement	0.1189
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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.	1502005.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502005.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502005.cif
35335	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502005 via cif-deposit CGI script.	1502005.cif