Crystallography Open Database

Information card for entry 1502451

Preview

Coordinates	1502451.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H12 Br N O3 S
Calculated formula	C11 H12 Br N O3 S
SMILES	Brc1cc2OC3CN(S(=O)(=O)c2cc1)CCC3
Title of publication	A modular reaction pairing approach to the diversity-oriented synthesis of fused- and bridged-polycyclic sultams.
Authors of publication	Samarakoon, Thiwanka B.; Loh, Joanna K.; Rolfe, Alan; Le, Lisa S.; Yoon, Sun Young; Lushington, Gerald H.; Hanson, Paul R.
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	19
Pages of publication	5148 - 5151
a	25.372 ± 0.004 Å
b	6.9965 ± 0.0011 Å
c	13.992 ± 0.002 Å
α	90°
β	109.771 ± 0.002°
γ	90°
Cell volume	2337.4 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0305
Residual factor for significantly intense reflections	0.0282
Weighted residual factors for significantly intense reflections	0.0793
Weighted residual factors for all reflections included in the refinement	0.0802
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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.	1502451.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502451.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502451.cif
35749	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502451 via cif-deposit CGI script.	1502451.cif