Twisted Structure of a Substituted 2-Chloro-3-(4-chloro-2-methyl-1,3-oxazol-5-yl)-1<i>H</i>-indole
Radspieler, Alexander; Ziemer, Burkhard; Liebscher, Jürgen; Acta Crystallographica Section C 54 (1998) 1351–1353; doi:10.1107/S0108270198004351

data_2007634
_publ_section_title
;
 Twisted Structure of a Substituted
 2-Chloro-3-(4-chloro-2-methyl-1,3-oxazol-5-yl)-1<i>H</i>-indole
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1351
_journal_page_last               1353
_journal_paper_doi               10.1107/S0108270198004351
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'C15 H9 Cl5 N2 O3'
_chemical_formula_weight         442.49
_chemical_melting_point          401.0(10)
_chemical_name_systematic
;
 2-Chloro-3-(4-chloro-2-methyl-1,3-oxazol-5-yl)-1H-indole-1-carboxylic Acid
 2,2,2-Trichloroethyl ester
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 103.00(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.835(2)
_cell_length_b                   20.834(3)
_cell_length_c                   7.850(2)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.2
_cell_measurement_theta_min      1.94
_cell_volume                     1726.6(6)
_computing_cell_refinement       IPDS2.75
_computing_data_collection       'IPDS2.75 (Stoe, 1997)'
_computing_data_reduction        IPDS2.75
_computing_molecular_graphics    'XSTEP2.16 (Stoe, 1997)'
_computing_publication_material  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 6.667
_diffrn_measurement_device       'Stoe IPDS diffractometer'
_diffrn_measurement_method
'Scans: \f rotation, \f increment = 1.4\%, 157 exposures'
_diffrn_radiation_monochromator  'planar graphite'
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            11329
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 'not applicable to area detector'
_diffrn_standards_interval_time  'not applicable to area detector'
_diffrn_standards_number         'not applicable to area detector'
_exptl_absorpt_coefficient_mu    0.858
_exptl_absorpt_correction_T_max  0.866
_exptl_absorpt_correction_T_min  0.731
_exptl_absorpt_correction_type
'numerical integration from crystal shape (XRED1.08; Stoe & Cie, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.346
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.033
_refine_ls_goodness_of_fit_obs   1.094
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3161
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_restrained_S_obs      1.094
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_obs          .0286
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0471P)^2^+0.5240P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0775
_refine_ls_wR_factor_obs         .0750
_reflns_number_observed          2690
_reflns_number_total             3163
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1281.cif
_cod_data_source_block           rad2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0471P)^2^+0.5240P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0471P)^2^+0.5240P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1726.7(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2007634