Crystallography Open Database

Information card for entry 2300262

Preview

Coordinates	2300262.cif
Structure factors	2300262.hkl
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1-cyclopropyl-6-fiuoro-4-oxo-7-(1-piperazinyl)- 1,4-dihydroquinoline-3-carboxylic acid) hexahydrate
Formula	C17 H30 F N3 O9
Calculated formula	C17 H30 F N3 O9
SMILES	c12cc(F)c(N3CC[NH2+]CC3)cc1n(C1CC1)cc(C(=O)[O-])c2=O.O.O.O.O.O.O
Title of publication	Towards extracting the charge density from normal-resolution data
Authors of publication	Dittrich, B.; Hübschle, C. B.; Holstein, J. J.; Fabbiani, F. P. A.
Journal of publication	Journal of Applied Crystallography
Year of publication	2009
Journal volume	42
Journal issue	6
Pages of publication	1110 - 1121
a	9.507 ± 0.0001 Å
b	9.9649 ± 0.0001 Å
c	11.0233 ± 0.0001 Å
α	94.182 ± 0.001°
β	100.118 ± 0.001°
γ	91.432 ± 0.001°
Cell volume	1024.57 ± 0.018 Å³
Cell temperature	100 K
Ambient diffraction temperature	120 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0342
Residual factor for significantly intense reflections	0.0195
Weighted residual factors for all reflections included in the refinement	0.0229
Goodness-of-fit parameter for all reflections included in the refinement	2.4309
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181326 (current)	2016-04-03	hkl/2/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/30.	2300262.cif 2300262.hkl
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	2300262.cif 2300262.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2300262.cif 2300262.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.	2300262.cif 2300262.hkl
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2300262.cif 2300262.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2300262.cif 2300262.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).	2300262.cif 2300262.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.	2300262.cif 2300262.hkl
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.	2300262.cif 2300262.hkl
960	2010-01-22	hkl/ Adding Fobs data for the recent IUCr structure depositions.	2300262.cif 2300262.hkl
948	2010-01-19	cif/ Adding CIFs for the Acta-Cryst-B-2009_06/ Acta-Cryst-C-2009_12/ Acta-Cryst-E-2009_12/ J-Appl-Cryst-2009_06/ J-Org-Chem-2009/ deposition.	2300262.cif