2-Methoxy-4-[3-(3-nitrophenyl)-4,5-dihydro-1<i>H</i>-pyrazol-5-yl]phenol
Inturi, Bharathkumar; Roopashree, K. R.; Pujar, Gurubasavaraj V.; Mohammed, Irfan Ali; Devarajegowda, H. C.; IUCrData 1 (2016) x160466–; doi:10.1107/S2414314616004661

data_1542931
_publ_section_title
;
 2-Methoxy-4-[3-(3-nitrophenyl)-4,5-dihydro-1<i>H</i>-pyrazol-5-yl]phenol
;
_journal_coeditor_code           SU4019
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x160466
_journal_paper_doi               10.1107/S2414314616004661
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C16 H15 N3 O4'
_chemical_formula_moiety         'C16 H15 N3 O4'
_chemical_formula_sum            'C16 H15 N3 O4'
_chemical_formula_weight         313.31
_chemical_melting_point          300
_chemical_name_systematic
;
2-Methoxy-4-[3-(3-nitrophenyl)-4,5-dihydro-1<i>H</i>-pyrazol-5-yl]phenol
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 98.495(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1432(11)
_cell_length_b                   13.6130(12)
_cell_length_c                   8.3381(7)
_cell_measurement_reflns_used    2436
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      64.533
_cell_measurement_theta_min      4.703
_cell_volume                     1475.5(2)
_computing_cell_refinement
;
SAINT (Bruker, 2001)
;
_computing_data_collection
;
SMART (Bruker, 2001)
;
_computing_data_reduction
;
SAINT (Bruker, 2001)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            12553
_diffrn_reflns_theta_full        64.533
_diffrn_reflns_theta_max         64.533
_diffrn_reflns_theta_min         4.703
_exptl_absorpt_coefficient_mu    0.863
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2001)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_description       prism
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.224
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         2436
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0391
_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^)+(0.0633P)^2^+0.3151P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1125
_reflns_number_gt                2094
_reflns_number_total             2436
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su4019sup1.cif
_cod_data_source_block           I
_cod_database_code               1542931
_cod_database_fobs_code          1542931
_shelx_hkl_checksum              71084
_shelx_res_checksum              24817