data_2002098
_journal_name_full 'Acta Crystallographica, Section C'
_journal_year 1993
_journal_volume C49
_journal_page_first 159
_journal_page_last 161
loop_
_publ_author_name
'Rodier, N.'
'Khodadad, P.'
'Postel, D.'
'Villa, P.'
'Ronco, G.'
'Julien, R.'
_chemical_formula_moiety ?
_chemical_formula_sum 'C14 H25 N O4 S2'
_chemical_formula_weight 335.49
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_space_group_name_Hall 'P 2ac 2ab'
_cell_length_a 5.6878(8)
_cell_length_b 11.650(2)
_cell_length_c 26.210(3)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume 1736.7(7)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 25
_cell_measurement_theta_min 16.11
_cell_measurement_theta_max 34.62
_cell_measurement_temperature 294
_exptl_crystal_description "Parall\'el\'epip\`ede"
_exptl_crystal_colour 'Incolore'
_exptl_crystal_size_max 0.21
_exptl_crystal_size_mid 0.12
_exptl_crystal_size_min 0.10
_exptl_crystal_size_rad ?
_exptl_crystal_density_diffrn 1.283
_exptl_crystal_density_meas ?
_exptl_absorpt_coefficient_mu 2.85
_exptl_absorpt_correction_type 'empirique'
_exptl_absorpt_correction_T_min 0.682
_exptl_absorpt_correction_T_max 1.245
_diffrn_radiation_type 'CuK\a'
_diffrn_radiation_wavelength 1.5418
_diffrn_measurement_device 'Enraf-Nonius CAD-4'
_diffrn_measurement_method '\q/2\q'
_diffrn_reflns_number 1711
_diffrn_reflns_av_R_equivalents ?
_diffrn_reflns_theta_max 65
_diffrn_reflns_limit_h_min 0
_diffrn_reflns_limit_h_max 6
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_k_max 13
_diffrn_reflns_limit_l_min 0
_diffrn_reflns_limit_l_max 30
_diffrn_standards_number 3
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time 120
_diffrn_standards_decay_% 2.4
_reflns_number_total 1711
_reflns_number_observed 1563
_reflns_observed_criterion I>2\s(I)
_refine_ls_structure_factor_coef "F, programme \`a matrice compl\`ete"
_refine_ls_R_factor_obs 0.035
_refine_ls_wR_factor_obs 0.036
_refine_ls_goodness_of_fit_obs 1.295
_refine_ls_number_reflns 1563
_refine_ls_number_parameters 266
_refine_ls_hydrogen_treatment 'refxyz'
_refine_ls_weighting_scheme '1/{[F^2^+2F\s(F)]^1/2^-F}^2^+5'
_refine_ls_shift/esd_max 0.01
_refine_diff_density_max 0.17(4)
_refine_diff_density_min -0.19(4)
_refine_ls_extinction_method 'Stout & Jensen (1968)'
_refine_ls_extinction_coef 8.7E-7(6)
_atom_type_scat_source 'IntTabIV'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C(1) .6179(7) -.1193(3) .05700(10)
O(2) .8684(5) -.1315(2) .06100(10)
C(3) .9540(7) -.0253(4) .0817(2)
C(4) .7588(7) .0081(3) .11790(10)
O(5) .5547(4) -.0321(2) .09250(10)
C(6) .7379(7) .1360(3) .12880(10)
O(7) .7196(5) .2024(2) .08357(9)
C(8) .5384(7) .2869(4) .08990(10)
O(9) .4770(5) .2830(2) .14292(9)
C(10) .5226(7) .1686(3) .15960(10)
C(11) .5743(7) .1679(3) .21680(10)
S(12) .3324(2) .20165(8) .25811(3)
C(13) .1856(7) .0683(3) .26470(10)
S(14) .2503(3) -.04542(9) .22918(4)
N(15) .0160(6) .0694(3) .30020(10)
C(16) -.1267(9) -.0329(4) .3100(2)
C(17) -.0410(10)
   .1696(5) .3315(2)
C(18) .3324(8) .2554(5) .0572(2)
C(19) .6360(9) .4039(4) .0785(2)
C(20) .5440(10)
  -.0816(5) .0049(2)
C(21) .5098(9) -.2301(4) .0725(2)
H(3) 1.120(9) -.049(4) .098(2)
H'(3) .990(9) .038(4) .058(2)
H(4) .765(9) -.029(4) .1510(10)
H(6) .897(8) .155(4) .147(2)
H(10) .394(8) .122(4) .151(2)
H(11) .670(8) .231(4) .225(2)
H'(11) .671(8) .086(4) .230(2)
H(16) -.120(10)
  -.079(4) .271(2)
H'(16) -.060(10)
   -.090(4) .325(2)
H"(16) -.280(10)
   -.009(4) .322(2)
H(17) .100(10)
 .187(4) .351(2)
H'(17) -.060(10)
   .232(4) .315(2)
H"(17) -.170(10)
   .150(4) .353(2)
H(18) .280(10)
 .181(4) .068(2)
H'(18) .382(9) .260(4) .024(2)
H"(18) .199(9) .311(4) .063(2)
H(19) .770(10)
 .417(4) .100(2)
H'(19) .700(10)
  .408(4) .045(2)
H"(19) .520(10)
  .467(4) .085(2)
H(20) .630(10)
 -.016(4) -.002(2)
H'(20) .580(10)
  -.140(4) -.019(2)
H"(20) .380(10)
  -.072(5) .005(2)
H(21) .550(10)
 -.272(4) .052(2)
H'(21) .550(10)
  -.240(4) .102(2)
H"(21) .330(10)
  -.242(4) .068(2)