#------------------------------------------------------------------------------ #$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $ #$Revision: 858 $ #$URL: svn://www.crystallography.net/cod/cif/2/2002106.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_2002106 loop_ _publ_author_name 'Seetharaman, J.' 'Rajan, S. S.' 'Srinivasan, R.' _publ_section_title ; Structure of hydrocotarnine hydrobromide ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 175 _journal_page_last 177 _journal_volume 49 _journal_year 1993 _chemical_formula_moiety 'C12 H16 N1 O3 +,Br1 -' _chemical_formula_sum 'C12 H16 Br N O3' _[local]_cod_chemical_formula_sum_orig 'C12 H16 Br1 N1 O3' _chemical_formula_weight 302.2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_type_scat_source IntTabIV _cell_angle_alpha 72.07(3) _cell_angle_beta 88.69(3) _cell_angle_gamma 78.94(4) _cell_formula_units_Z 2 _cell_length_a 7.345(2) _cell_length_b 8.865(3) _cell_length_c 10.644(2) _cell_measurement_reflns_used 20 _cell_measurement_temperature 293 _cell_measurement_theta_max 30 _cell_measurement_theta_min 20 _cell_volume 646.68 _diffrn_measurement_device 'Enraf-Nonius CAD-4' _diffrn_measurement_method \w/2\q _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.5418 _diffrn_reflns_av_R_equivalents 0.013 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 2623 _diffrn_reflns_theta_max 70 _diffrn_standards_decay_% <2 _diffrn_standards_interval_count 200 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 4.34 _exptl_absorpt_correction_type empirical _exptl_crystal_colour Colourless _exptl_crystal_density_diffrn 1.552 _exptl_crystal_description 'Crystal shape?' _exptl_crystal_size_max 1.00 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.05 _refine_diff_density_max 0.4560 _refine_diff_density_min -0.6527 _refine_ls_goodness_of_fit_obs 2.3 _refine_ls_number_parameters 214 _refine_ls_number_reflns 2054 _refine_ls_R_factor_obs 0.037 _refine_ls_shift/esd_max 0.690 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme 'w = 0.3866/[\s^2^(F)+0.005821F^2^]' _refine_ls_wR_factor_obs 0.041 _reflns_number_observed 2054 _reflns_number_total 2333 _reflns_observed_criterion I>3\s(I) _[local]_cod_data_source_file al1012.cif _[local]_cod_data_source_block al1012_structure_1_of_1 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Br .15693(5) .09131(5) .17314(4) .527(2) C(1) -.2451(5) -.2535(5) .5350(3) .523(11) C(2) -.2444(5) -.4077(5) .5378(3) .501(18) C(3) -.2590(5) -.4510(4) .4247(3) .475(17) C(4) -.2777(4) -.3381(4) .3025(3) .441(16) C(5) -.3192(5) -.0525(4) .1607(3) .472(17) N(6) -.2796(4) .1078(3) .1580(3) .464(14) C(7) -.3662(5) .1577(5) .2710(4) .56(2) C(8) -.2727(5) .0404(4) .4004(4) .533(19) C(9) -.2682(4) -.1336(4) .4100(3) .453(17) C(10) -.2853(4) -.1762(4) .2961(3) .415(15) C(11) -.3433(7) .2294(5) .0292(4) .64(2) O(12) -.2964(4) -.3776(3) .1886(2) .551(14) C(13) -.1267(6) -.4529(5) .1484(4) .66(3) O(14) -.2562(5) -.6149(3) .4558(3) .660(17) C(15) -.2318(6) -.6752(5) .5960(4) .60(2) O(16) -.2329(5) -.5440(4) .6464(3) .692(18) H(1) -.2222(4) -.2237(4) .6109(3) .419(7) H(5a) -.4666(5) -.0390(5) .1299(4) .588(10) H(5b) -.2395(7) -.0830(6) .0974(6) .555(14) H(6) -.1494(3) .0992(4) .1679(5) .447(8) H(7a) -.3733(8) .2762(6) .2579(5) .825(15) H(7b) -.5170(6) .1484(5) .2688(4) .544(11) H(8a) -.3284(7) .1222(6) .3247(5) .815(12) H(8b) -.1605(9) .0631(8) .4169(7) .86(2) H(11a) -.2988(7) .3133(6) .0191(5) .640(15) H(11b) -.4756(7) .2332(6) .0246(5) .883(14) H(11c) -.3053(8) .2152(7) -.0518(7) .947(18) H(13a) -.0823(7) -.5376(6) .2144(5) .916(15) H(13b) -.0261(7) -.3756(6) .1341(5) .937(14) H(13c) -.1613(6) -.4583(5) .0527(4) .539(12) H(15a) -.3433(7) -.7304(5) .6390(5) .831(13) H(15b) -.0976(8) -.7455(6) .6254(5) .839(15) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag C(1) C(2) 1.357(7) yes C(1) C(9) 1.414(4) yes C(2) C(3) 1.384(5) yes C(2) O(16) 1.382(4) yes C(3) C(4) 1.366(4) yes C(3) O(14) 1.384(4) yes C(4) C(10) 1.406(5) yes C(4) O(12) 1.378(5) yes C(5) N(6) 1.496(5) yes C(5) C(10) 1.510(4) yes N(6) C(7) 1.494(6) yes N(6) C(11) 1.479(4) yes C(7) C(8) 1.529(5) yes C(8) C(9) 1.508(5) yes C(9) C(10) 1.391(5) yes O(12) C(13) 1.419(5) yes O(14) C(15) 1.424(5) yes C(15) O(16) 1.422(6) yes C(1) H(1) 0.952(4) no C(5) H(5a) 1.112(4) no C(5) H(5b) 0.950(6) no N(6) H(6) 0.950(2) no C(7) H(7a) 1.007(6) no C(7) H(7b) 1.128(5) no C(8) H(8a) 0.940(4) no C(8) H(8b) 0.918(7) no C(11) H(11a) 0.845(6) no C(11) H(11b) 0.938(7) no C(11) H(11c) 0.968(6) no C(13) H(13a) 0.869(5) no C(13) H(13b) 1.079(6) no C(13) H(13c) 1.073(5) no C(15) H(15a) 1.058(5) no C(15) H(15b) 1.057(5) no loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag C(2) C(1) C(9) 117.3(3) yes C(1) C(2) O(16) 128.5(3) yes C(1) C(2) C(3) 122.9(3) yes C(3) C(2) O(16) 108.7(3) yes C(2) C(3) O(14) 110.9(3) yes C(2) C(3) C(4) 121.1(3) yes C(4) C(3) O(14) 127.9(3) yes C(3) C(4) O(12) 122.2(3) yes C(3) C(4) C(10) 117.6(3) yes C(10) C(4) O(12) 120.2(3) yes N(6) C(5) C(10) 112.7(3) yes C(5) N(6) C(11) 109.8(3) yes C(5) N(6) C(7) 110.7(3) yes C(7) N(6) C(11) 111.9(3) yes N(6) C(7) C(8) 109.1(3) yes C(7) C(8) C(9) 112.3(3) yes C(1) C(9) C(8) 119.8(3) yes C(8) C(9) C(10) 120.1(3) yes C(1) C(9) C(10) 120.1(3) yes C(5) C(10) C(9) 122.4(3) yes C(4) C(10) C(9) 121.1(3) yes C(4) C(10) C(5) 116.5(3) yes C(4) O(12) C(13) 113.4(3) yes C(3) O(14) C)15) 104.8(3) yes O(14) C(15) O(16) 109.2(3) yes C(2) O(16) C(15) 106.3(3) yes