data_2011490 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 1372 _journal_page_last 1373 _publ_section_title ; Norfloxacin dihydrate ; loop_ _publ_author_name 'Florence, Alastair J.' 'Kennedy, Alan R.' 'Shankland, Norman' 'Wright, Elaine' 'Al-Rubayi, Ayad' _chemical_name_common 'norfloxacin dihydrate' _chemical_formula_moiety 'C16 H18 F N3 O3 , 2H2 O ' _chemical_formula_sum 'C16 H22 F N3 O5' _chemical_formula_weight 355.37 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 8.265(3) _cell_length_b 21.698(4) _cell_length_c 9.5250(17) _cell_angle_alpha 90.00 _cell_angle_beta 110.794(19) _cell_angle_gamma 90.00 _cell_volume 1596.9(6) _cell_formula_units_Z 4 _cell_measurement_temperature 123(2) _exptl_crystal_density_diffrn 1.478 _diffrn_ambient_temperature 123(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol F1 -.1855(2) .00803(8) .5884(2) .0201(5) Uani d . 1 . . F O1 .4995(4) -.14193(11) 1.3917(3) .0291(6) Uani d . 1 . . O O2 .3427(3) -.20785(10) 1.2160(3) .0175(5) Uani d . 1 . . O O3 .0763(3) -.14837(10) .9802(3) .0188(5) Uani d . 1 . . O O4 .5523(3) .20095(12) 1.0520(3) .0245(6) Uani d . 1 . . O O5 .2650(3) .22229(14) .4583(3) .0252(6) Uani d . 1 . . O N1 .3804(3) .00629(12) 1.1158(3) .0137(6) Uani d . 1 . . N N2 .0045(4) .11643(11) .6723(3) .0136(6) Uani d . 1 . . N N3 -.0451(4) .22589(12) .4946(3) .0140(6) Uani d . 1 . . N C1 .4158(4) -.04593(14) 1.1983(4) .0146(7) Uani d . 1 . . C H1 .5090 -.0451 1.2887 .018 Uiso calc R 1 . . H C2 .3249(4) -.10050(14) 1.1592(4) .0139(7) Uani d . 1 . . C C3 .3928(4) -.15402(15) 1.2637(4) .0157(7) Uani d . 1 . . C C4 .1743(4) -.10302(14) 1.0238(4) .0134(7) Uani d . 1 . . C C5 .1392(4) -.04578(14) .9351(3) .0119(7) Uani d . 1 . . C C6 -.0015(4) -.04432(14) .7986(4) .0141(7) Uani d . 1 . . C H6 -.0684 -.0795 .7648 .017 Uiso calc R 1 . . H C7 -.0404(4) .00792(15) .7158(3) .0140(7) Uani d . 1 . . C C8 .0572(4) .06269(14) .7571(4) .0133(7) Uani d . 1 . . C C9 .1995(4) .06069(14) .8910(3) .0132(7) Uani d . 1 . . C H9 .2694 .0954 .9215 .016 Uiso calc R 1 . . H C10 .2396(4) .00757(14) .9807(3) .0125(7) Uani d . 1 . . C C11 -.0228(5) .11325(14) .5115(4) .0166(7) Uani d . 1 . . C H11A -.0794 .0748 .4701 .020 Uiso calc R 1 . . H H11B .0880 .1145 .4977 .020 Uiso calc R 1 . . H C12 -.1338(5) .16706(14) .4297(4) .0175(7) Uani d . 1 . . C H12A -.1514 .1651 .3235 .021 Uiso calc R 1 . . H H12B -.2461 .1652 .4405 .021 Uiso calc R 1 . . H C13 -.0096(4) .22847(15) .6587(4) .0164(7) Uani d . 1 . . C H13A -.1184 .2300 .6759 .020 Uiso calc R 1 . . H H13B .0541 .2658 .6996 .020 Uiso calc R 1 . . H C14 .0934(4) .17335(14) .7391(4) .0147(7) Uani d . 1 . . C H14A .2075 .1742 .7318 .018 Uiso calc R 1 . . H H14B .1074 .1749 .8445 .018 Uiso calc R 1 . . H C15 .4885(4) .06167(14) 1.1738(4) .0155(7) Uani d . 1 . . C H15A .5117 .0815 1.0916 .019 Uiso calc R 1 . . H H15B .5985 .0489 1.2472 .019 Uiso calc R 1 . . H C16 .4054(5) .10789(16) 1.2456(4) .0215(8) Uani d . 1 . . C H16A .2938 .1193 1.1753 .026 Uiso calc R 1 . . H H16B .4773 .1439 1.2742 .026 Uiso calc R 1 . . H H16C .3922 .0899 1.3330 .026 Uiso calc R 1 . . H H17 .051(6) .2282(19) .464(5) .045(13) Uiso d . 1 . . H H18 -.096(6) .261(2) .453(5) .042(13) Uiso d . 1 . . H H19 .584(5) .2274(18) 1.121(5) .025(11) Uiso d . 1 . . H H20 .609(6) .2049(17) .987(5) .032(12) Uiso d . 1 . . H H21 .328(5) .1955(17) .500(4) .013(10) Uiso d . 1 . . H H22 .322(6) .254(2) .463(5) .047(15) Uiso d . 1 . . H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 F1 .0188(11) .0180(10) .0162(10) -.0028(8) -.0029(9) .0011(8) O1 .0401(16) .0170(13) .0165(13) .0045(12) -.0067(12) .0020(10) O2 .0195(12) .0117(11) .0200(12) .0001(10) .0057(10) .0018(9) O3 .0205(13) .0112(11) .0196(13) -.0018(10) .0011(10) .0002(10) O4 .0267(15) .0199(14) .0295(16) -.0034(11) .0130(13) -.0071(12) O5 .0158(13) .0232(15) .0340(16) .0051(12) .0058(12) .0122(13) N1 .0123(14) .0132(14) .0127(14) -.0029(11) .0009(11) -.0014(11) N2 .0181(15) .0077(13) .0131(14) -.0015(11) .0035(12) -.0020(11) N3 .0161(15) .0100(14) .0155(14) .0014(12) .0051(12) .0027(12) C1 .0162(17) .0136(16) .0114(16) .0011(13) .0017(14) .0008(12) C2 .0151(16) .0133(16) .0146(17) .0037(13) .0068(14) .0002(13) C3 .0188(18) .0141(17) .0168(18) .0036(13) .0093(15) .0020(13) C4 .0135(16) .0127(16) .0148(17) .0036(13) .0060(14) -.0004(13) C5 .0097(16) .0114(15) .0148(17) .0004(12) .0046(14) -.0001(12) C6 .0126(16) .0128(16) .0179(18) -.0002(13) .0065(14) -.0021(13) C7 .0095(16) .0177(17) .0117(16) -.0007(13) .0002(13) -.0034(13) C8 .0146(17) .0133(16) .0140(16) .0009(12) .0077(14) .0004(12) C9 .0149(17) .0114(15) .0126(17) -.0048(13) .0039(14) -.0017(12) C10 .0104(16) .0135(16) .0144(16) .0008(12) .0053(13) -.0009(13) C11 .0233(18) .0121(16) .0125(16) -.0024(14) .0039(14) .0005(13) C12 .0205(17) .0183(17) .0102(16) -.0039(14) .0011(14) .0000(13) C13 .0195(18) .0109(16) .0184(18) .0012(13) .0063(15) -.0005(13) C14 .0189(17) .0092(15) .0133(16) -.0018(13) .0026(14) .0007(13) C15 .0146(17) .0117(16) .0183(17) -.0033(13) .0032(15) .0030(13) C16 .0209(18) .0217(19) .0203(19) -.0062(15) .0052(15) -.0042(15) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag F1 C7 . 1.370(4) ? O1 C3 . 1.253(4) ? O2 C3 . 1.268(4) ? O3 C4 . 1.248(4) ? N1 C1 . 1.350(4) ? N1 C10 . 1.396(4) ? N1 C15 . 1.482(4) ? N2 C8 . 1.397(4) ? N2 C14 . 1.462(4) ? N2 C11 . 1.469(4) ? N3 C13 . 1.486(4) ? N3 C12 . 1.492(4) ? C1 C2 . 1.380(4) ? C2 C4 . 1.441(5) ? C2 C3 . 1.502(4) ? C4 C5 . 1.472(4) ? C5 C10 . 1.401(4) ? C5 C6 . 1.404(4) ? C6 C7 . 1.353(4) ? C7 C8 . 1.412(4) ? C8 C9 . 1.396(4) ? C9 C10 . 1.402(4) ? C11 C12 . 1.518(4) ? C13 C14 . 1.510(4) ? C15 C16 . 1.510(5) ?