Ethyl 2-amino-6-(4-bromophenyl)-4-(4-fluorophenyl)cyclohexa-1,3-diene-1-carboxylate
Narayana, B.; Sapnakumari, M.; Jasinski, Jerry P.; Fraiser, Peter M.; Yathirajan, H. S.; Acta Crystallographica Section E 69 (2013) o1473–; doi:10.1107/S1600536813023325

data_2238504
_publ_section_title
;
 Ethyl
 2-amino-6-(4-bromophenyl)-4-(4-fluorophenyl)cyclohexa-1,3-diene-1-carboxylate
;
_journal_coeditor_code           HG5341
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1473
_journal_paper_doi               10.1107/S1600536813023325
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C21 H19 Br F N O2'
_chemical_formula_moiety         'C21 H19 Br F N O2'
_chemical_formula_sum            'C21 H19 Br F N O2'
_chemical_formula_weight         416.28
_chemical_name_common
;
Ethyl
2-amino-6-(4-bromophenyl)-4-(4-fluorophenyl)cyclohexa-1,3-diene-1-carboxylate
;
_chemical_name_systematic
;
Ethyl
2-amino-6-(4-bromophenyl)-4-(4-fluorophenyl)cyclohexa-1,3-diene-1-carboxylate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_cell_angle_alpha                90
_cell_angle_beta                 96.001(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.4599(2)
_cell_length_b                   23.3634(5)
_cell_length_c                   17.2312(4)
_cell_measurement_reflns_used    7321
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.3076
_cell_measurement_theta_min      3.1956
_cell_volume                     3787.49(14)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis RED (Agilent, 2012)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXL2012 (Sheldrick, 2008)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.9997
_diffrn_measured_fraction_theta_max 0.9971
_diffrn_measurement_device_type  'Agilent Xcalibur (Eos, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25170
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.457
_diffrn_reflns_theta_min         3.198
_exptl_absorpt_coefficient_mu    3.164
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO and CrysAlis RED; Agilent, 2012)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.134
_refine_diff_density_min         -0.526
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         7427
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0771P)^2^+2.9658P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1370
_refine_ls_wR_factor_ref         0.1477
_reflns_number_gt                5973
_reflns_number_total             7427
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5341.cif
_cod_data_source_block           I
_cod_original_cell_volume        3787.51(15)
_cod_database_code               2238504
_cod_database_fobs_code          2238504
_shelxl_version_number           .000002012