#------------------------------------------------------------------------------ #$Date: 2008-03-04 15:17:25 +0200 (Tue, 04 Mar 2008) $ #$Revision: 210 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2003650.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2003650 _journal_name_full 'Acta Crystallographica' _journal_year 1995 _journal_volume C51 _journal_page_first 1423 _journal_page_last 1425 _publ_section_title ; An Intermediate for Chloroquine Analogs: (E)-2-(4,7-Dichloro-2-quinolinyl)-3-(dimethylamino)-2-propenal ; _chemical_formula_moiety 'C14 H12 Cl2 N2 O1' _chemical_formula_sum 'C14 H12 Cl2 N2 O1' _chemical_formula_weight 295.17 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' _symmetry_space_group_name_H-M 'P -1' _cell_length_a 8.2796(9) _cell_length_b 8.644(1) _cell_length_c 11.336(1) _cell_angle_alpha 97.84(1) _cell_angle_beta 104.36(1) _cell_angle_gamma 115.03(1) _cell_volume 684.7(2) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.43 _exptl_crystal_density_meas ? _diffrn_radiation_type 'MoK\a' _diffrn_radiation_wavelength 0.71073 _cell_measurement_reflns_used 23 _cell_measurement_theta_min 11.01 _cell_measurement_theta_max 16.91 _exptl_absorpt_coefficient_mu 0.46 _cell_measurement_temperature 293 _exptl_crystal_description 'triclinic prism' _exptl_crystal_size_max 0.53 _exptl_crystal_size_mid 0.43 _exptl_crystal_size_min 0.17 _exptl_crystal_size_rad ? _exptl_crystal_colour 'pale yellow' _chemical_compound_source 'see text' _diffrn_measurement_device 'Enraf-Nonius CAD4' _diffrn_measurement_method '\w/2\q' _exptl_absorpt_correction_type 'empirical' _exptl_absorpt_correction_T_min 0.8987 _exptl_absorpt_correction_T_max 0.9988 _diffrn_reflns_number 2581 _reflns_number_total 2389 _reflns_number_observed 1567 _reflns_observed_criterion >2\s(I) _diffrn_reflns_av_R_equivalents 0.018 _diffrn_reflns_theta_max 25.0 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_standards_number 2 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 120 _diffrn_standards_decay_% -1.8 _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs 0.038 _refine_ls_wR_factor_obs 0.049 _refine_ls_goodness_of_fit_obs 1.56 _refine_ls_number_reflns 1567 _refine_ls_number_parameters 220 _refine_ls_hydrogen_treatment 'H atoms refined isotropically' _refine_ls_weighting_scheme '1/\s^2^(F)' _refine_ls_shift/esd_max 0.05 _refine_diff_density_max 0.05 _refine_diff_density_min -0.19 _refine_ls_extinction_method 'none' _refine_ls_extinction_coef ? _atom_type_scat_source 'IntTabIV' ##;SIR88 (Burla, Camalli, Cascarano, Giocavazzo, ##Polidori, Spagna & Veterbo, 1989) ##; loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_b_iso_or_equiv Cl(1) .8660(1) .11070(9) .90276(8) 5.47(2) Cl(2) .2690(1) -.4944(1) 1.15541(7) 6.59(2) O .2894(3) -.0432(2) .5232(2) 5.51(6) N(1) .2823(2) -.3673(2) .7351(2) 3.07(5) N(2) .1830(3) -.6411(2) .4559(2) 3.48(5) C(1) .3795(3) -.3151(3) .8621(2) 3.15(6) C(2) .2911(3) -.4167(3) .9369(2) 3.83(7) C(3) .3795(4) -.3694(3) 1.0639(2) 4.16(7) C(4) .5585(4) -.2198(4) 1.1235(3) 4.83(8) C(5) .6465(4) -.1231(3) 1.0535(3) 4.38(7) C(6) .5621(3) -.1658(3) .9213(2) 3.22(6) C(7) .6409(3) -.0712(3) .8402(3) 3.44(6) C(8) .5458(3) -.1209(3) .7147(2) 3.28(6) C(9) .3644(3) -.2733(3) .6635(2) 2.81(5) C(10) .2586(3) -.3275(3) .5265(2) 2.99(5) C(11) .2310(3) -.1989(3) .4704(3) 4.10(7) C(12) .1719(3) -.4958(3) .4451(2) 3.09(5) C(13) .3110(4) -.6496(3) .5651(3) 4.86(7) C(14) .0656(4) -.8036(4) .3523(3) 5.06(8) H(2) .172(3) -.519(3) .893(2) 4.4(6) H(4) .608(4) -.194(3) 1.209(2) 5.5(7) H(5) .766(4) -.026(3) 1.096(3) 6.4(8) H(8) .591(3) -.063(3) .657(2) 4.3(6) H(11) .148(3) -.251(3) .377(2) 5.5(7) H(12) .093(3) -.510(3) .361(2) 3.2(5) H(13a) .336(3) -.739(3) .548(2) 5.0(6) H(13b) .253(4) -.665(4) .626(3) 7.7(9) H(13c) .432(4) -.536(4) .597(3) 7.0(8) H(14a) -.000(5) -.782(5) .281(4) 11(1) H(14b) -.020(4) -.884(4) .374(3) 8.0(9) H(14c) .127(4) -.853(4) .328(3) 9(1)