#------------------------------------------------------------------------------ #$Date: 2014-07-11 19:04:56 +0300 (Fri, 11 Jul 2014) $ #$Revision: 120072 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/54/2105495.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2105495 loop_ _publ_author_name 'Post, M. L.' 'Horn, A. S.' _publ_section_title ; The crystal and molecular structure of the tricyclic antidepressant chlorimipramine hydrochloride: 3-chloro-5-(3-dimethylaminopropyl)-10,11-dihydro-5H-dibenz[b,f]azepine hydrochloride ; _journal_name_full 'Acta Crystallographica, Section B' _journal_page_first 2590 _journal_page_last 2595 _journal_volume 33 _journal_year 1977 _chemical_formula_sum 'C19 H24 Cl2 N2' _chemical_name_common 'chlorimipramine hydrochloride' _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90 _cell_angle_beta 96.69(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 15.506(3) _cell_length_b 8.605(1) _cell_length_c 14.031(4) _cell_volume 1859.4(7) _[local]_cod_data_source_file chlorimipramineHydrochloride.cif _[local]_cod_data_source_block CIMPRA _[local]_cod_chemical_formula_sum_orig 'C19 Cl2 H24 N2' _cod_original_cell_volume 1859.4 _cod_database_code 2105495 loop_ _symmetry_equiv_pos_as_xyz X,Y,Z -X,-Y,-Z -X,1/2+Y,1/2-Z X,1/2-Y,1/2+Z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type Cl1 0.4531 0.2801 0.1471 0 Uiso Cl2 -0.0219 0.3880 0.3067 0 Uiso N1 0.2120 -0.0131 0.4187 0 Uiso N2 0.4455 0.2678 0.3615 0 Uiso C1 0.0937 0.1757 0.3747 0 Uiso C2 0.0318 0.2726 0.3968 0 Uiso C3 0.0090 0.2812 0.4885 0 Uiso C4 0.0558 0.1917 0.5571 0 Uiso C5 0.1709 0.0144 0.6271 0 Uiso C6 0.2540 -0.0741 0.6144 0 Uiso C7 0.2385 -0.3611 0.5728 0 Uiso C8 0.2177 -0.4795 0.5075 0 Uiso C9 0.1935 -0.4436 0.4133 0 Uiso C10 0.1906 -0.2914 0.3837 0 Uiso C11 0.2117 -0.1717 0.4492 0 Uiso C12 0.2359 -0.2049 0.5458 0 Uiso C13 0.1244 0.0959 0.5404 0 Uiso C14 0.1449 0.0859 0.4448 0 Uiso C15 0.2441 0.0116 0.3254 0 Uiso C16 0.2972 0.1571 0.3211 0 Uiso C17 0.3851 0.1410 0.3811 0 Uiso C18 0.5348 0.2357 0.4070 0 Uiso C19 0.4163 0.4230 0.3899 0 Uiso H1 0.105 0.170 0.312 0.037(7) Uiso H3 -0.037 0.351 0.499 0.058(9) Uiso H4 0.042 0.199 0.617 0.046(8) Uiso H51 0.181 0.089 0.672 0.061(9) Uiso H52 0.129 -0.053 0.657 0.047(8) Uiso H61 0.294 0.003 0.588 0.047(8) Uiso H62 0.279 -0.109 0.678 0.052(8) Uiso H7 0.254 -0.372 0.630 0.057(8) Uiso H8 0.223 -0.577 0.532 0.082(11) Uiso H9 0.180 -0.529 0.366 0.062(9) Uiso H10 0.173 -0.265 0.321 0.062(10) Uiso H151 0.281 -0.075 0.313 0.042(7) Uiso H152 0.195 0.011 0.272 0.030(6) Uiso H161 0.305 0.173 0.252 0.062(9) Uiso H162 0.265 0.246 0.343 0.049(8) Uiso H171 0.416 0.048 0.367 0.037(7) Uiso H172 0.379 0.143 0.450 0.055(8) Uiso H181 0.551 0.139 0.383 0.070(9) Uiso H182 0.536 0.232 0.482 0.080(11) Uiso H183 0.564 0.322 0.394 0.075(10) Uiso H191 0.361 0.450 0.353 0.087(12) Uiso H192 0.407 0.415 0.456 0.098(13) Uiso H193 0.458 0.499 0.378 0.075(10) Uiso H99 0.442 0.273 0.297 0.039(7) Uiso _journal_paper_doi 10.1107/S0567740877008966