Crystal structure of (4<i>Z</i>)-1-(3,4-dichlorophenyl)-4-[hydroxy(4-methylphenyl)methylidene]-3-methyl-4,5-dihydro-1<i>H</i>-pyrazol-5-one
Sharma, Naresh; Parihar, Sanjay; Jadeja, R. N.; Kant, Rajni; Gupta, Vivek K.; Acta Crystallographica Section E 70 (2014) o1136–o1137; doi:10.1107/S160053681402114X

data_2240045
_publ_section_title
;
 Crystal structure of
 (4<i>Z</i>)-1-(3,4-dichlorophenyl)-4-[hydroxy(4-methylphenyl)methylidene]-3-methyl-4,5-dihydro-1<i>H</i>-pyrazol-5-one
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1136
_journal_page_last               o1137
_journal_paper_doi               10.1107/S160053681402114X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C18 H14 Cl2 N2 O2'
_chemical_formula_moiety         'C18 H14 Cl2 N2 O2'
_chemical_formula_sum            'C18 H14 Cl2 N2 O2'
_chemical_formula_weight         361.21
_chemical_name_systematic
(4<i>Z</i>)-1-(3,4-Dichlorophenyl)-4-[hydroxy(4-methylphenyl)methylidene]-3-methyl-4,5-dihydro-1<i>H</i>-pyrazol-5-one
_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           SHELXL-97
_cell_angle_alpha                71.963(5)
_cell_angle_beta                 80.731(5)
_cell_angle_gamma                76.832(5)
_cell_formula_units_Z            4
_cell_length_a                   7.5041(5)
_cell_length_b                   15.4848(9)
_cell_length_c                   15.5589(10)
_cell_measurement_reflns_used    2794
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.09
_cell_measurement_theta_min      3.70
_cell_volume                     1665.87(19)
_computing_cell_refinement
;
<i>CrysAlis PRO</i> (Oxford Diffraction, 2010)
;
_computing_data_collection
;
<i>CrysAlis PRO</i> (Oxford Diffraction, 2010)
;
_computing_data_reduction
;
<i>CrysAlis PRO</i> (Oxford Diffraction, 2010)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1049
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Sapphire3'
_diffrn_measurement_method       '\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  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0737
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12468
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.47
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.402
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Crys Alis RED; Agilent, 2013)
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         6536
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1079
_refine_ls_R_factor_gt           0.0542
_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^)+(0.0477P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1403
_reflns_number_gt                3600
_reflns_number_total             6536
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7270sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1665.87(18)
_cod_database_code               2240045
_cod_database_fobs_code          2240045