5-(2,4-Dichlorophenoxy)-3-methyl-1-phenyl-1<i>H</i>-pyrazole-4-carbaldehyde
Kumar, S. Madan; Manju, N.; Asma; Kalluraya, Balakrishna; Byrappa, K.; Warad, Ismail; IUCrData 1 (2016) x161111–; doi:10.1107/S2414314616011111

data_1543727
_publ_section_title
;
 5-(2,4-Dichlorophenoxy)-3-methyl-1-phenyl-1<i>H</i>-pyrazole-4-carbaldehyde
;
_journal_coeditor_code           VM4011
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x161111
_journal_paper_doi               10.1107/S2414314616011111
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C17 H12 Cl2 N2 O2'
_chemical_formula_moiety         'C17 H12 Cl2 N2 O2'
_chemical_formula_sum            'C17 H12 Cl2 N2 O2'
_chemical_formula_weight         347.19
_chemical_name_systematic
;
5-(2,4-Dichlorophenoxy)-3-methyl-1-phenyl-1<i>H</i>-pyrazole-4-carbaldehyde
;
_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   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90
_cell_angle_beta                 102.219(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.113(8)
_cell_length_b                   13.278(10)
_cell_length_c                   12.224(10)
_cell_measurement_reflns_used    2911
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.1
_cell_volume                     1604(2)
_computing_cell_refinement
;
<i>CrystalClear SM Expert</i> (Rigaku, 2011)
;
_computing_data_collection
;
<i>CrystalClear SM Expert</i> (Rigaku, 2011)
;
_computing_data_reduction
;
<i>CrystalClear SM Expert</i> (Rigaku, 2011)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12776
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.331
_diffrn_reflns_theta_min         3.068
_diffrn_standards_number         2911
_exptl_absorpt_coefficient_mu    0.415
_exptl_absorpt_correction_T_max  0.916
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(NUMABS; Rigaku 1999)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.207
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2911
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.207
_refine_ls_R_factor_all          0.1142
_refine_ls_R_factor_gt           0.0724
_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^)+(0.0764P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1496
_refine_ls_wR_factor_ref         0.1820
_reflns_number_gt                2127
_reflns_number_total             2911
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vm4011sup1.cif
_cod_data_source_block           I
_cod_database_code               1543727
_cod_database_fobs_code          1543727
_shelx_estimated_absorpt_t_min   0.892
_shelx_estimated_absorpt_t_max   0.917
_shelx_hkl_checksum              77219
_shelx_res_checksum              63854