2-(2,4-Dichlorophenoxy)-1-(1<i>H</i>-pyrazol-1-yl)ethanone
Karamat, Aisha; Tahir, M. Nawaz; Khan, Misbahul Ain; Ather, Abdul Qayyum; Acta Crystallographica Section E 66 (2010) o2476–; doi:10.1107/S1600536810035087

data_2227988
_publ_section_title
;
 2-(2,4-Dichlorophenoxy)-1-(1<i>H</i>-pyrazol-1-yl)ethanone
;
_journal_coeditor_code           SI2292
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2476
_journal_paper_doi               10.1107/S1600536810035087
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C11 H8 Cl2 N2 O2'
_chemical_formula_moiety         'C11 H8 Cl2 N2 O2'
_chemical_formula_sum            'C11 H8 Cl2 N2 O2'
_chemical_formula_weight         271.09
_chemical_name_systematic
;
2-(2,4-Dichlorophenoxy)-1-(1<i>H</i>-pyrazol-1-yl)ethanone
;
_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                87.510(2)
_cell_angle_beta                 83.7740(10)
_cell_angle_gamma                88.3350(10)
_cell_formula_units_Z            2
_cell_length_a                   4.20300(10)
_cell_length_b                   10.3074(3)
_cell_length_c                   13.4966(4)
_cell_measurement_reflns_used    2920
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      2.60
_cell_volume                     580.53(3)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 7.50
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       \w
_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  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10353
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.98
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.548
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             276
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.286
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2861
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0378P)^2^+0.1536P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0929
_reflns_number_gt                2232
_reflns_number_total             2861
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            si2292.cif
_cod_data_source_block           I
_cod_database_code               2227988
_cod_database_fobs_code          2227988