#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2000644.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_2000644 _journal_name_full 'Acta Cryst.' _journal_year 1992 _journal_volume C48 _journal_page_first 1718 _journal_page_last 1720 _publ_section_title ; 1-Benzenesulfonyl-3-methyl-2-oxo-2,3-dihydroindol-3-yl acetate ; loop_ _publ_author_name 'Grossie, David A.' 'Ketcha, Daniel M.' _chemical_name_systematic 1-Benzenesulfonyl-3-acetoxy-1,3-dihydroindole-2-one _chemical_name_common ? _chemical_formula_moiety 'C17 H15 N O5 S' _chemical_formula_sum 'C17 H15 N O5 S' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_weight 345.37 _chemical_melting_point ? _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_space_group_name_Hall -P_2yn loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+z _cell_length_a 13.452(2) _cell_length_b 7.9520(10) _cell_length_c 15.6710(10) _cell_angle_alpha 90 _cell_angle_beta 106.970(10) _cell_angle_gamma 90 _cell_volume 1603.3(3) _cell_formula_units_Z 4 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 17.7 _cell_measurement_theta_max 24.1 _cell_measurement_temperature 293 _exptl_crystal_description Rectangular _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.57 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.38 _exptl_crystal_density_diffrn 1.431 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 720 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details Gaussian _exptl_absorpt_correction_T_min 0.8956 _exptl_absorpt_correction_T_max 0.9279 _diffrn_ambient_temperature 293 _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71069 _diffrn_radiation_source Xray_tube _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'Enraf-Nonius CAD4 diffractometer' _diffrn_measurement_method \w/2\q _diffrn_reflns_number 3201 _diffrn_reflns_av_R_equivalents .011 _diffrn_reflns_av_sigmaI/netI .019 _diffrn_reflns_theta_min 1.76 _diffrn_reflns_theta_max 27.32 _diffrn_reflns_reduction_process perpendicular_monochr_Lp _diffrn_standards_number 3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 120 _diffrn_standards_decay_% 1.6 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 6 1 0 4 -2 -1 4 2 -3 _reflns_number_total 2837 _reflns_number_observed 2321 _reflns_observed_criterion refl_observed_if_Inet>0.000\s(Inet) _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_R_factor_all .052 _refine_ls_R_factor_obs .041 _refine_ls_wR_factor_all .052 _refine_ls_wR_factor_obs .040 _refine_ls_goodness_of_fit_all 1.179 _refine_ls_goodness_of_fit_obs 1.015 _refine_ls_number_reflns 2321 _refine_ls_number_parameters 217 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_hydrogen_treatment noref _refine_ls_weighting_scheme ; calc; Regina weighting scheme (Robertson & Wang, 1990) ; _refine_ls_shift/esd_max .001 _refine_ls_shift/esd_mean .001 _refine_diff_density_max .328 _refine_diff_density_min -.35 _refine_ls_extinction_method none loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? .002 .002 International_Tables_Vol_IV_Table_2.2B H ? 0 0 International_Tables_Vol_IV_Table_2.2B N ? .004 .003 International_Tables_Vol_IV_Table_2.2B O ? .008 .006 International_Tables_Vol_IV_Table_2.2B S ? .11 .124 International_Tables_Vol_IV_Table_2.2B ; xtal3.0 DIFDAT, ABSORB, SORTRF and ADDREF (Hall & Stewart, 1990) ; 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 _atom_site_calc_flag _atom_site_refinement_flags N1 .69630(10) .8456(2) .50320(10) .0342(8) Uani d . C2 .7964(2) .8548(3) .49330(10) .0370(10) Uani d . O2 .81780(10) .8413(3) .42460(10) .0520(9) Uani d . C3 .8717(2) .8940(3) .5856(2) .0400(10) Uani d . C4a .8048(2) .8731(3) .64620(10) .0390(10) Uani d . C4 .8313(2) .8859(4) .7377(2) .0550(10) Uani d . C5 .7534(3) .8759(5) .7788(2) .064(2) Uani d . C6 .6513(2) .8563(4) .7287(2) .060(2) Uani d . C7 .6232(2) .8442(3) .6362(2) .0460(10) Uani d . C7a .7021(2) .8507(3) .59640(10) .0351(9) Uani d . S .59464(4) .78598(7) .41727(4) .0352(3) Uani d . O1' .50880(10) .7726(2) .45230(10) .0492(8) Uani d . O2' .58960(10) .8982(2) .34600(10) .0519(9) Uani d . C1' .6291(2) .5854(3) .38880(10) .0355(9) Uani d . C2' .6292(2) .4532(3) .4461(2) .0440(10) Uani d . C3' .6543(2) .2955(4) .4228(2) .0550(10) Uani d . C4' .6779(2) .2707(4) .3439(2) .0590(10) Uani d . C5' .6768(2) .4025(4) .2873(2) .0570(10) Uani d . C6' .6525(2) .5634(3) .3095(2) .0460(10) Uani d . C31 .9137(2) 1.0717(3) .5859(2) .0530(10) Uani d . O31 .96240(10) .7869(2) .60510(10) .0448(8) Uani d . C32 .9450(2) .6190(3) .5962(2) .0420(10) Uani d . O33 .85940(10) .5610(2) .56880(10) .0518(9) Uani d . C33 1.0438(2) .5238(4) .6230(2) .0580(10) Uani d . H4 .9061(2) .8986(4) .7786(2) .03500 Uiso d R H5 .7721(3) .9098(5) .8455(2) .03500 Uiso d R H6 .5918(2) .8577(4) .7607(2) .03500 Uiso d R H7 .5493(2) .8364(3) .5959(2) .03500 Uiso d R H2' .6008(2) .4710(3) .4989(2) .03500 Uiso d R H3' .6542(2) .2036(4) .4634(2) .03500 Uiso d R H4' .6955(2) .1529(4) .3280(2) .03500 Uiso d R H5' .6953(2) .3935(4) .2327(2) .03500 Uiso d R H6' .6539(2) .6566(3) .2678(2) .03500 Uiso d R H31a .8632(2) 1.1470(3) .5715(2) .03500 Uiso d R H31b .9511(2) 1.0888(3) .5369(2) .03500 Uiso d R H31c .9606(2) 1.0900(3) .6420(2) .03500 Uiso d R H33a 1.0935(2) .5564(4) .5920(2) .03500 Uiso d R H33b 1.0316(2) .4168(4) .5949(2) .03500 Uiso d R H33c 1.0730(2) .5385(4) .6712(2) .03500 Uiso d R