Crystallography Open Database

Information card for entry 2224620

Preview

Coordinates	2224620.cif
Structure factors	2224620.hkl
Original IUCr paper	HTML
External links	ChemSpider

Structure parameters

Chemical name	1-(5-Carboxypentyl)-2,3,3-trimethyl-3<i>H</i>-indol-1-ium bromide monohydrate
Formula	C17 H26 Br N O3
Calculated formula	C17 H26 Br N O3
SMILES	[Br-].O=C(O)CCCCC[N+]1=C(C)C(C)(C)c2ccccc12.O
Title of publication	1-(5-Carboxypentyl)-2,3,3-trimethyl-3<i>H</i>-indol-1-ium bromide monohydrate
Authors of publication	Winstead, Angela; Hart, Krystal; Hijji, Yousef M.; Jasinski, Jerry P.; Butcher, Ray J.
Journal of publication	Acta Crystallographica Section E
Year of publication	2010
Journal volume	66
Journal issue	1
Pages of publication	o171 - o172
a	14.4528 ± 0.0003 Å
b	15.3367 ± 0.0002 Å
c	8.081 ± 0.0002 Å
α	90°
β	99.437 ± 0.002°
γ	90°
Cell volume	1766.98 ± 0.06 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.0429
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.0946
Weighted residual factors for all reflections included in the refinement	0.0977
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
201978 (current)	2017-10-13	cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	2224620.cif 2224620.hkl
181167	2016-04-03	hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/46.	2224620.cif 2224620.hkl
176789	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22.	2224620.cif 2224620.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2224620.cif 2224620.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2224620.cif 2224620.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2224620.cif 2224620.hkl
26029	2011-09-17	cif/2/ Reverting changes of revision 25271: ( cd cif/2/; svn merge -r25271:25270 . ) The problem was that the reprocessed files from IUCr, although were more complete, "resurrected" data errors that were corrected in the previous recisions. The additional data that have been extracted during the reprocessing will have to be merged without overwriting the existing values in COD files, except some explicit and controlled cases (such as publication titles and chemical names).	2224620.cif 2224620.hkl
25271	2011-09-10	cif/2/ Adding reporocessed IUCr CIFs for the years 1980-2010. The CIFs now contain more complete bibliography, substance names, correctly unfolded text fields (using the CIF line unfolding protocol), explicitely set cell angles, and _cod_data_source_block fields.	2224620.cif 2224620.hkl
986	2010-02-13	Adding FOBS data for the most recent Acta Cryst. deposition.	2224620.cif 2224620.hkl
984	2010-02-13	cif/2/ Depositing new structures from Acta-Cryst-C-2010_01 and Acta-Cryst-E-2010_01.	2224620.cif