#------------------------------------------------------------------------------ #$Date: 2025-08-19 07:12:48 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301798 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/01/2010181.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_2010181 loop_ _publ_author_name 'Chen, W.' 'Teo, S.-B.' 'Teoh, S.-G.' 'Okechuwu, R.C.' _publ_section_title ; 2-Acetyl-3-methyl-4H-1,4-benzothiazine 1-oxide ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1756 _journal_page_last 1758 _journal_paper_doi 10.1107/S0108270194001897 _journal_volume 50 _journal_year 1994 _chemical_formula_sum 'C11 H11 N O2 S' _chemical_formula_weight 221.28 _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_type_scat_source IntTabIV _cell_angle_alpha 90. _cell_angle_beta 96.26(2) _cell_angle_gamma 90. _cell_formula_units_Z 4 _cell_length_a 7.7630(10) _cell_length_b 7.7510(10) _cell_length_c 17.071(4) _cell_measurement_reflns_used 25 _cell_measurement_temperature 300 _cell_measurement_theta_max 14 _cell_measurement_theta_min 13 _cell_volume 1021.1(3) _diffrn_measurement_device 'Enraf-Nonius CAD-4' _diffrn_measurement_method \w-2\q _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 2090 _diffrn_reflns_theta_max 25 _diffrn_standards_decay_% '-0.204% h^-1^' _diffrn_standards_interval_count 400 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.28 _exptl_absorpt_correction_T_max 0.9977 _exptl_absorpt_correction_T_min 0.9671 _exptl_absorpt_correction_type 'empirical (DIFABS; Walker & Stuart, 1983)' _exptl_crystal_colour brown _exptl_crystal_density_diffrn 1.439 _exptl_crystal_description 'thick needles' _exptl_crystal_size_max XX _exptl_crystal_size_mid XX _exptl_crystal_size_min <0.3 _refine_diff_density_max 0.633 _refine_diff_density_min -0.238 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 0.75 _refine_ls_hydrogen_treatment noref _refine_ls_number_parameters 136 _refine_ls_number_reflns 1267 _refine_ls_R_factor_obs 0.041 _refine_ls_shift/esd_max 0.19 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/[F^2^ + (0.02F)^2^ + 1]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.047 _reflns_number_observed 1267 _reflns_number_total 1784 _reflns_observed_criterion I>3\s(I) _cod_data_source_file hl1049.cif _cod_data_source_block hl1049_structure_2 _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'w = 1/[F^2^ + (0.02F)^2^ + 1]' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1/[F^2^ + (0.02F)^2^ + 1]'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 1021.0(3) _cod_original_sg_symbol_H-M 'P 21/n' _cod_original_formula_sum 'C11 H11 N1 O2 S1' _cod_database_code 2010181 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x+1/2,y+1/2,-z+1/2 3 -x,-y,-z 4 x+1/2,-y+1/2,z+1/2 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 S 0.0398(4) 0.0279(4) 0.0312(4) 0.0077(5) -0.0022(4) 0.0013(4) O1 0.077(2) 0.056(2) 0.0320(10) 0.008(2) 0.0010(10) -0.0120(10) O2 0.0500(10) 0.0270(10) 0.0380(10) -0.0010(10) 0.0050(10) 0.0040(10) N 0.041(2) 0.0270(10) 0.0260(10) -0.0030(10) 0.0000(10) 0.0030(10) C1 0.033(2) 0.032(2) 0.032(2) -0.001(2) 0.001(2) 0.000(2) C2 0.041(2) 0.046(2) 0.036(2) 0.002(2) -0.009(2) 0.005(2) C3 0.054(2) 0.057(3) 0.035(2) -0.011(2) -0.011(2) -0.006(2) C4 0.060(2) 0.042(2) 0.043(2) -0.013(2) -0.002(2) -0.012(2) C5 0.046(2) 0.029(2) 0.041(2) -0.005(2) 0.001(2) 0.000(2) C6 0.032(2) 0.031(2) 0.029(2) -0.007(2) 0.001(2) 0.001(2) C7 0.032(2) 0.033(2) 0.026(2) -0.003(2) 0.0020(10) 0.003(2) C8 0.034(2) 0.033(2) 0.026(2) 0.000(2) 0.0010(10) 0.000(2) C9 0.051(2) 0.041(2) 0.025(2) 0.002(2) 0.002(2) 0.006(2) C10 0.035(2) 0.038(2) 0.038(2) -0.002(2) 0.008(2) -0.005(2) C11 0.087(3) 0.039(2) 0.050(2) 0.008(2) 0.012(2) -0.009(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S .21700(10) .25920(10) .47641(5) O1 .3103(4) .2810(4) .7043(2) O2 .3783(3) .3343(3) .4467(2) N .3482(4) -.1015(4) .5317(2) C1 .1798(5) .0591(5) .4278(2) C2 .0876(5) .0632(6) .3526(2) C3 .0810(6) -.0814(6) .3067(2) C4 .1639(5) -.2306(6) .3341(2) C5 .2525(5) -.2376(5) .4083(2) C6 .2601(5) -.0917(5) .4557(2) C7 .3461(4) .0211(5) .5871(2) C8 .2740(5) .1827(5) .5731(2) C9 .4304(5) -.0371(5) .6662(2) C10 .2677(5) .3131(5) .6352(2) C11 .2082(7) .4916(6) .6126(3) H1 .030 .166 .334 H2 .019 -.079 .256 H3 .159 -.329 .301 H4 .308 -.341 .427 H6 .470 -.152 .663 H7 .526 .036 .682 H8 .349 -.032 .704 H9 .211 .562 .658 H10 .283 .539 .578 H11 .093 .487 .587 H5 .414 -.202 .545 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 O2 S C1 106.1(2) yes O2 S C8 108.0(2) yes C1 S C8 99.0(2) yes C6 N C7 124.9(3) yes S C1 C2 116.9(3) yes S C1 C6 122.3(3) yes C2 C1 C6 120.0(3) yes C1 C2 C3 119.4(4) yes C2 C3 C4 120.4(4) yes C3 C4 C5 120.9(4) yes C4 C5 C6 119.3(4) yes N C6 C1 121.3(3) yes N C6 C5 118.8(3) yes C1 C6 C5 119.9(3) yes N C7 C8 123.7(3) yes N C7 C9 112.5(3) yes C8 C7 C9 123.8(3) yes S C8 C7 121.5(3) yes S C8 C10 114.8(3) yes C7 C8 C10 122.9(3) yes O1 C10 C8 122.1(4) yes O1 C10 C11 118.9(4) yes C8 C10 C11 118.9(3) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag S O2 1.517(3) yes S C1 1.768(4) yes S C8 1.765(3) yes O1 C10 1.216(4) yes N C6 1.402(4) yes N C7 1.342(4) yes C1 C2 1.400(5) yes C1 C6 1.385(5) yes C2 C3 1.365(6) yes C3 C4 1.380(6) yes C4 C5 1.375(5) yes C5 C6 1.388(5) yes C7 C8 1.382(5) yes C7 C9 1.504(4) yes C8 C10 1.469(5) yes C10 C11 1.496(5) yes loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139057373