(<i>E</i>)-3-(2-Chloro-3,3,3-trifluoroprop-1-enyl)-<i>N</i>-(9,10-dioxo-9,10-dihydroanthracen-1-yl)-2,2-dimethylcyclopropanecarboxamide
Yan, Fan-Yong; Liu, Dong-Qing; Acta Crystallographica Section E 63 (2007) o4201–o4201; doi:10.1107/S160053680704408X

data_2215789
_publ_section_title
(<i>E</i>)-3-(2-Chloro-3,3,3-trifluoroprop-1-enyl)-<i>N</i>-(9,10-dioxo-9,10-dihydroanthracen-1-yl)-2,2-dimethylcyclopropanecarboxamide
_journal_coeditor_code           BT2502
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4201
_journal_page_last               o4201
_journal_paper_doi               10.1107/S160053680704408X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_moiety         'C23 H17 Cl F3 N O3'
_chemical_formula_sum            'C23 H17 Cl F3 N O3'
_chemical_formula_weight         447.83
_chemical_name_systematic
;
(E)-3-(2-Chloro-3,3,3-trifluoroprop-1-enyl)-N-(9,10-dioxo-9,10-
dihydroanthracen-1-yl)-2,2-dimethylcyclopropanecarboxamide
;
_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                79.518(8)
_cell_angle_beta                 88.256(9)
_cell_angle_gamma                72.328(8)
_cell_formula_units_Z            2
_cell_length_a                   8.1270(10)
_cell_length_b                   8.1518(9)
_cell_length_c                   15.821(2)
_cell_measurement_reflns_used    2347
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      2.6
_cell_volume                     981.7(2)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'SHELXTL Bruker (1997)'
_computing_publication_material  'CrystalStructure (Rigaku/MSC, 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0644
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7669
_diffrn_reflns_theta_full        27.90
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    0.250
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.338
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         4630
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0470
_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^)+(0.0616P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1203
_reflns_number_gt                3258
_reflns_number_total             4630
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2502.cif
_cod_data_source_block           I
_cod_database_code               2215789
_cod_database_fobs_code          2215789