Ethyl 2-(2,4-dichlorobenzylidene)-7-methyl-3-oxo-5-phenyl-2,3-dihydro-5<i>H</i>-thiazolo[3,2-<i>a</i>]pyrimidine-6-carboxylate dichloromethane solvate
Liu, Xin-Gang; Feng, Ya-Qing; Li, Xiao-Fang; Liang, Zu-Pei; Acta Crystallographica Section E 60 (2004) o344–o345; doi:10.1107/S1600536804002740

data_2203338
_publ_section_title
;Ethyl
 2-(2,4-dichlorobenzylidene)-7-methyl-3-oxo-5-phenyl-2,3-dihydro-5<i>H</i>-thiazolo[3,2-<i>a</i>]pyrimidine-6-carboxylate
 dichloromethane solvate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o344
_journal_page_last               o345
_journal_paper_doi               10.1107/S1600536804002740
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C23 H18 Cl2 N2 O3 S, C H2 Cl2'
_chemical_formula_moiety         'C23 H18 Cl2 N2 O3 S, C H2 Cl2'
_chemical_formula_sum            'C24 H20 Cl4 N2 O3 S'
_chemical_formula_weight         558.28
_chemical_melting_point          .182E-180
_chemical_name_systematic
;
Ethyl
2-(2,4-dichlorobenzylidene)-7-methyl-3-oxo-5-phenyl-2,3-dihydro-
5H-thiazolo[3,2-a]pyrimidine-6-carboxylate dichloromethane solvate
;
_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                84.546(7)
_cell_angle_beta                 74.655(6)
_cell_angle_gamma                78.378(6)
_cell_formula_units_Z            2
_cell_length_a                   9.747(4)
_cell_length_b                   11.291(4)
_cell_length_c                   12.297(5)
_cell_measurement_reflns_used    1016
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.07
_cell_measurement_theta_min      2.20
_cell_volume                     1277.1(9)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  '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  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0661
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6583
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.72
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.455
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4478
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0588
_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^)+(0.0864P)^2^+0.2487P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1795
_reflns_number_gt                2711
_reflns_number_total             4478
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om6208.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_database_code               2203338
_cod_database_fobs_code          2203338