(±)-(3a<i>RS</i>,4<i>SR</i>)-9-Chloro-2-(2-chloro-4-nitrophenyl)-4-(4-chlorophenyl)-3a,4-diethoxy-6,8-dimethoxychromano[4,3-<i>d</i>]-Δ^1,9^^b^-1,2,3-thiadiazoline
Yong-Zhou Hu; Hua-Zhou Ying; Acta Crystallographica Section E 61 (2005) o416–o418; doi:10.1107/S1600536805001807

data_2205133
_publ_section_title
(+-)-(3a<i>RS</i>,4<i>SR</i>)-9-Chloro-2-(2-chloro-4-nitrophenyl)-4-(4-chlorophenyl)-3a,4-diethoxy-6,8-dimethoxychromano[4,3-<i>d</i>]-\D^1,9^^b^-1,2,3-thiadiazoline
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o416
_journal_page_last               o418
_journal_paper_doi               10.1107/S1600536805001807
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C27 H24 Cl3 N3 O7 S'
_chemical_formula_moiety         'C27 H24 Cl3 N3 O7 S'
_chemical_formula_sum            'C27 H24 Cl3 N3 O7 S'
_chemical_formula_weight         640.90
_chemical_name_systematic
;
(+-)-(3aRS,4SR)-9-Chloro-3a,4-diethoxy-6,8-dimethoxy-2-
(2-chloro-4-nitrophenyl)-4-(4-chlorophenyl)chromano[4,3-d]-\D^1,9b^-1,2,3-
thiadiazoline
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 113.652(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.285(4)
_cell_length_b                   10.779(3)
_cell_length_c                   16.152(4)
_cell_measurement_reflns_used    3365
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      46.544
_cell_measurement_theta_min      4.676
_cell_volume                     2916.0(13)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_av_sigmaI/netI    0.0754
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16701
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    0.436
_exptl_absorpt_correction_T_max  0.885
_exptl_absorpt_correction_T_min  0.525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.510
_exptl_crystal_size_mid          0.337
_exptl_crystal_size_min          0.281
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.284
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.891
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         6336
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.891
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0469P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1148
_reflns_number_gt                3679
_reflns_number_total             6336
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6461.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2916.0(12)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2205133
_cod_database_fobs_code          2205133