Crystallography Open Database

Information card for entry 2300262

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Coordinates	Coordinates are not available: file is not found.
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

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