Crystallography Open Database

Information card for entry 1502006

1502005 << 1502006 >> 1502007

Preview

Coordinates	1502006.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H17 N5 O3 S
Calculated formula	C14 H17 N5 O3 S
SMILES	S(=O)(=O)(N(C)C)n1cnc(c1)c1c(NC)ccc2C(=O)NCc12
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	14.707 ± 0.003 Å
b	5.2984 ± 0.0011 Å
c	19.177 ± 0.004 Å
α	90°
β	93.359 ± 0.004°
γ	90°
Cell volume	1491.8 ± 0.5 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0752
Residual factor for significantly intense reflections	0.0665
Weighted residual factors for significantly intense reflections	0.1718
Weighted residual factors for all reflections included in the refinement	0.1838
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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.	1502006.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502006.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502006.cif
35336	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502006 via cif-deposit CGI script.	1502006.cif