1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-3,4-dimethylpyrano[2,3-<i>c</i>]pyrazol-6(1<i>H</i>)-one
Fun, Hoong-Kun; Loh, Wan-Sin; Sarojini, B. K.; Mohan, B. J.; Narayana, B.; Acta Crystallographica Section E 68 (2012) o2350–; doi:10.1107/S1600536812029789

data_2235874
_publ_section_title
;
 1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-3,4-dimethylpyrano[2,3-<i>c</i>]pyrazol-6(1<i>H</i>)-one
;
_journal_coeditor_code           IS5160
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2350
_journal_paper_doi               10.1107/S1600536812029789
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C15 H9 Cl2 F3 N2 O2'
_chemical_formula_moiety         'C15 H9 Cl2 F3 N2 O2'
_chemical_formula_sum            'C15 H9 Cl2 F3 N2 O2'
_chemical_formula_weight         377.14
_chemical_name_systematic
;
1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-3,4-
dimethylpyrano[2,3-<i>c</i>]pyrazol-6(1<i>H</i>)-one
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.3348(2)
_cell_length_b                   14.2045(2)
_cell_length_c                   15.9132(3)
_cell_measurement_reflns_used    9873
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      32.56
_cell_measurement_theta_min      2.45
_cell_volume                     3014.19(8)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_diffrn_measurement_method       '\f and \w scans'
_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  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24894
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.45
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.476
_exptl_absorpt_correction_T_max  0.8875
_exptl_absorpt_correction_T_min  0.8187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.515
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         4382
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0445P)^2^+2.1563P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0957
_reflns_number_gt                3706
_reflns_number_total             4382
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5160.cif
_cod_data_source_block           I
_cod_database_code               2235874
_cod_database_fobs_code          2235874