Methyl 4-chloro-3,5-di-<i>p</i>-tolyl-1<i>H</i>-pyrrole-2-carboxylate dichloromethane hemisolvate
Michael G. Gardiner; Roderick C. Jones; Sarah Ng; Jason A. Smith; Acta Crystallographica Section E 63 (2007) o197–o199; doi:10.1107/S1600536806052202

data_2211846
_publ_section_title
;
 Methyl 4-chloro-3,5-di-<i>p</i>-tolyl-1<i>H</i>-pyrrole-2-carboxylate
 dichloromethane hemisolvate
;
_journal_coeditor_code           HG2150
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o197
_journal_page_last               o199
_journal_paper_doi               10.1107/S1600536806052202
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C20 H18 Cl N O2 , 0.5C H2 Cl2'
_chemical_formula_moiety         'C20 H18 Cl N O2 , 0.5C H2 Cl2'
_chemical_formula_sum            'C20.5 H19 Cl2 N O2'
_chemical_formula_weight         382.27
_chemical_melting_point          .452E-305
_chemical_name_systematic
;
Methyl 4-chloro-3,5-di-p-tolyl-1H-pyrrole-2-carboxylate
dichloromethane hemisolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                71.61(5)
_cell_angle_beta                 82.94(3)
_cell_angle_gamma                74.33(7)
_cell_formula_units_Z            2
_cell_length_a                   8.456(3)
_cell_length_b                   9.902(11)
_cell_length_c                   12.316(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      14.111
_cell_measurement_theta_min      9.608
_cell_volume                     941.4(12)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
;
X-SEED (Barbour, 2001) and ORTEP-3 (Farrugia, 1997)
;
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Enraf--Nonius TurboCAD-4'
_diffrn_measurement_method       'non-profiled \w/2\q'
_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  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3482
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.359
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             398
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.475
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3314
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0508
_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^)+(0.0933P)^2^+0.75P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1458
_refine_ls_wR_factor_ref         0.1556
_reflns_number_gt                2791
_reflns_number_total             3314
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2150.cif
_cod_data_source_block           I
_cod_original_cell_volume        941.4(11)
_cod_database_code               2211846
_cod_database_fobs_code          2211846