data_2002094
_journal_name_full 'Acta Crystallographica, Section C'
_journal_year 1993
_journal_volume C49
_journal_page_first 151
_journal_page_last 154
loop_
_publ_author_name
'Rizvi, S.K.'
'Hossain, M.B.'
'Helm, D.van der.'
_chemical_formula_moiety ?
_chemical_formula_sum 'C11 H10 N2 O3 S1'
_chemical_formula_weight 250.3
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_space_group_name_Hall '-P 1'
_cell_length_a 8.812(2)
_cell_length_b 8.500(3)
_cell_length_c 8.377(3)
_cell_angle_alpha 85.61(3)
_cell_angle_beta 111.15(3)
_cell_angle_gamma 114.28(3)
_cell_volume 531.5
_cell_formula_units_Z 2
_cell_measurement_reflns_used 48
_cell_measurement_theta_min 11
_cell_measurement_theta_max 19
_cell_measurement_temperature 163
_exptl_crystal_description 'Needle'
_exptl_crystal_colour 'Pink'
_exptl_crystal_size_max 0.35
_exptl_crystal_size_mid 0.05
_exptl_crystal_size_min 0.05
_exptl_crystal_size_rad ?
_exptl_crystal_density_diffrn 1.563
_exptl_crystal_density_meas ?
_exptl_absorpt_coefficient_mu 0.30
_exptl_absorpt_correction_T_min ?
_exptl_absorpt_correction_T_max ?
_diffrn_radiation_type 'MoK\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_measurement_device 'CAD-4'
_diffrn_measurement_method '\w-2\q'
_diffrn_reflns_number 2188
_diffrn_reflns_av_R_equivalents '?'
_diffrn_reflns_theta_max 26.5
_diffrn_reflns_limit_h_min 0
_diffrn_reflns_limit_h_max 11
_diffrn_reflns_limit_k_min -10
_diffrn_reflns_limit_k_max 10
_diffrn_reflns_limit_l_min -10
_diffrn_reflns_limit_l_max 10
_diffrn_standards_number 3
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time 120
_diffrn_standards_decay_% 2.9
_reflns_number_total 2188
_reflns_number_observed 1751
_reflns_observed_criterion I>=2\s(I)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_obs 0.041
_refine_ls_wR_factor_obs 0.040
_refine_ls_goodness_of_fit_obs 1.92
_refine_ls_number_reflns 1751
_refine_ls_number_parameters 194
_refine_ls_hydrogen_treatment 'refall'
_refine_ls_weighting_scheme '1/\s^2^(I)'
_refine_ls_shift/esd_max 0.01
_refine_diff_density_max 0.26
_refine_diff_density_min 0.43
_refine_ls_extinction_method ?
_refine_ls_extinction_coef ?
_atom_type_scat_source 'SHELX76 (Sheldrick, 1976)'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
S(14) .42819(9) .62148(8) .77660(8) .0221(3)
O(12) .8561(2) .9534(2) .1098(2) .0301(8)
O(13) .4515(2) .7635(2) .4459(2) .0274(8)
O(17) .9989(2) .5869(2) .7941(2) .0256(7)
N(2) .9852(2) .8171(2) .3280(2) .0185(8)
N(16) .7520(3) .5331(3) .9278(3) .0249(9)
C(1) .9916(3) .7411(3) .4766(3) .0188(9)
C(3) .8489(3) .8742(3) .2375(3) .0200(10)
C(4) .7126(3) .8327(3) .3089(3) .0210(10)
C(5) .5783(3) .7269(3) .5296(3) .0190(10)
C(6) .5963(3) .6569(3) .6938(3) .0180(9)
C(7) .7344(3) .6066(3) .7798(3) .0191(9)
C(8) .8791(3) .6324(3) .7109(3) .0184(9)
C(9) .8681(3) .7121(3) .5494(3) .0170(9)
C(10) .7216(3) .7594(3) .4596(3) .0177(9)
C(11) 1.1241(4) .8518(4) .2559(4) .0250(10)
C(15) .4535(4) .8402(3) .8109(4) .0240(10)
H1 1.089(3) .708(3) .529(3) ?
H4 .614(3) .864(3) .250(3) ?
H111 1.165(5) .968(5) .225(5) ?
H112 1.074(5) .796(5) .148(5) ?
H113 1.215(6) .826(5) .328(5) ?
H151 .361(4) .827(3) .853(3) ?
H152 .572(4) .912(4) .904(4) ?
H153 .440(3) .894(3) .703(3) ?
H161 .678(4) .518(3) .986(4) ?
H162 .843(4) .503(4) .981(4) ?