Crystallography Open Database

Information card for entry 8101129

Preview

Coordinates	8101129.cif
External links	ChemSpider

Structure parameters

Formula	C11 H15 Cl F N O
Calculated formula	C11 H15 Cl F N O
SMILES	C1(C[C@@H](c2c(ccc(c2)F)O1)[NH3+])(C)C.[Cl-]
Title of publication	Crystal structure of (S)-(+)-6-fluoro-3,4-dihydro-2,2-dimethyl-2H- 1-benzpyran-4-ammonium chloride, [(CH~3~)~2~(C~9~OH~6~)F(NH~3~)]Cl
Authors of publication	Paulus, E. F.; Burgard, A.; Lang, H.-J.; Gerlach, U.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2001
Journal volume	216
Journal issue	4
Pages of publication	663 - 664
a	18.228 ± 0.001 Å
b	18.228 ± 0.001 Å
c	7.237 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2404.5 ± 0.2 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
Space group number	94
Hermann-Mauguin space group symbol	P 42 21 2
Hall space group symbol	P 4n 2n
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
202018 (current)	2017-10-14	cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	8101129.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	8101129.cif
103190	2014-02-27	cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page.	8101129.cif
100679	2014-02-06	cif/8/ (antanas@lokys.ibt.lt) Adding paper volume.	8101129.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8101129.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	8101129.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	8101129.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	8101129.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	8101129.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	8101129.cif