10''-(4-Methoxybenzylidene)-5'',4'-bis(4-methoxyphenyl)-1'-methyl-2,3,2'',3'',7'',8'',9'',10''-octahydro-1<i>H</i>,5''<i>H</i>,6''<i>H</i>-indole-3-spiro-2'-pyrrolidine-3'-spiro-2''-cyclohepteno[1,2-<i>d</i>]thiazolo[3,2-<i>a</i>]pyrimidine-2,3''-dione
Chen, Hong-Liang; Feng, Ya-Qing; Hu, Xiao-Fen; Liu, Xin-Gang; Acta Crystallographica Section E 61 (2005) o2086–o2088; doi:10.1107/S1600536805017939

data_2206115
_publ_section_title
10''-(4-Methoxybenzylidene)-5'',4'-bis(4-methoxyphenyl)-1'-methyl-2,3,2'',3'',7'',8'',9'',10''-octahydro-1<i>H</i>,5''<i>H</i>,6''<i>H</i>-indole-3-spiro-2'-pyrrolidine-3'-spiro-2''-cyclohepteno[1,2-<i>d</i>]thiazolo[3,2-<i>a</i>]pyrimidine-2,3''-dione
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2086
_journal_page_last               o2088
_journal_paper_doi               10.1107/S1600536805017939
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C44 H42 N4 O5 S'
_chemical_formula_moiety         'C44 H42 N4 O5 S'
_chemical_formula_sum            'C44 H42 N4 O5 S'
_chemical_formula_weight         738.88
_chemical_name_systematic
;
10''-(4-Methoxybenzylidene)-5''-(4-methoxyphenyl)-4'-(4-methoxyphenyl)-1'-
methyl-2,3,2'',3'',7'',8'',9'',10''-octahydro-1H,5''H,6''H-indole-3-spiro-2'-
pyrrolidine-3'-spiro-2''-cyclohepteno[1,2-d]thiazolo[3,2-a]pyrimidine-2,3''-
dione
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                104.778(3)
_cell_angle_beta                 95.840(3)
_cell_angle_gamma                91.828(3)
_cell_formula_units_Z            2
_cell_length_a                   10.6294(19)
_cell_length_b                   13.299(2)
_cell_length_c                   13.702(2)
_cell_measurement_reflns_used    2110
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      23.13
_cell_measurement_theta_min      2.33
_cell_volume                     1859.8(5)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_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      294(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.031
_diffrn_reflns_av_sigmaI/netI    0.0883
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10666
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.48
_diffrn_reflns_theta_min         1.55
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         7546
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.126
_refine_ls_R_factor_gt           0.055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0505P)^2^+0.3384P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.140
_reflns_number_gt                4011
_reflns_number_total             7546
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at6016.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_sg_symbol_H-M      P-1
_cod_database_code               2206115
_cod_database_fobs_code          2206115