Crystal structure of ethyl (1<i>RS</i>,6<i>SR</i>)-4-(2-methyl-1<i>H</i>-imidazol-4-yl)-2-oxo-6-(2,3,5-trichlorophenyl)cyclohex-3-ene-1-carboxylate
Mohan, Billava J.; Sarojini, Balladka K.; Yathirajan, Hemmige S.; Rathore, Ravindranath; Glidewell, Christopher; Acta Crystallographica Section E 72 (2016) 31–34; doi:10.1107/S2056989015023245

data_2241426
_publ_section_title
;
 Crystal structure of ethyl
 (1<i>RS</i>,6<i>SR</i>)-4-(2-methyl-1<i>H</i>-imidazol-4-yl)-2-oxo-6-(2,3,5-trichlorophenyl)cyclohex-3-ene-1-carboxylate
;
_journal_coeditor_code           SU5251
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              31
_journal_page_last               34
_journal_paper_doi               10.1107/S2056989015023245
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C19 H17 Cl3 N2 O3'
_chemical_formula_moiety         'C19 H17 Cl3 N2 O3'
_chemical_formula_sum            'C19 H17 Cl3 N2 O3'
_chemical_formula_weight         427.70
_chemical_name_systematic
;Ethyl
(1<i>RS</i>,6<i>SR</i>)-4-(2-methyl-1<i>H</i>-imidazol-4-yl)-2-oxo-6-(2,3,5-trichlorophenyl)cyclohex-3-ene-1-carboxylate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                106.281(4)
_cell_angle_beta                 96.420(5)
_cell_angle_gamma                104.913(5)
_cell_formula_units_Z            2
_cell_length_a                   9.753(5)
_cell_length_b                   10.029(6)
_cell_length_c                   11.099(5)
_cell_measurement_reflns_used    5020
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.707
_cell_measurement_theta_min      2.720
_cell_volume                     987.0(9)
_computing_cell_refinement
;
APEX2 (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2012)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18900
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.549
_diffrn_reflns_theta_min         2.220
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.486
_exptl_absorpt_correction_T_max  0.916
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2003)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_description       block
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.540
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         4534
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0533P)^2^+0.9642P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1459
_reflns_number_gt                3178
_reflns_number_total             4534
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5251sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;Adding full bibliography for 2241426.cif.

 Adding full bibliography for 2241426.cif.
;
_cod_database_code               2241426
_cod_database_fobs_code          2241426
_shelx_estimated_absorpt_t_min   0.884
_shelx_estimated_absorpt_t_max   0.918
_shelx_hkl_checksum              78891
_shelx_res_checksum              6178
_shelxl_version_number           2.014