Crystal structure of pyrazoxyfen
Kwon, Eunjin; Kim, Jineun; Kang, Gihaeng; Kim, Tae Ho; Acta Crystallographica Section E Crystallographic Communications 71 (2015) o1033–; doi:10.1107/S2056989015023233

data_2020316
_publ_section_title
;
 Crystal structure of pyrazoxyfen
;
_journal_coeditor_code           HG5466
_journal_issue                   12
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              o1033
_journal_paper_doi               10.1107/S2056989015023233
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C20 H16 Cl2 N2 O3'
_chemical_formula_moiety         'C20 H16 Cl2 N2 O3'
_chemical_formula_sum            'C20 H16 Cl2 N2 O3'
_chemical_formula_weight         403.25
_chemical_name_common            pyrazoxyfen
_chemical_name_systematic
2-{[4-(2,4-Dichlorobenzoyl)-1,3-dimethyl-1<i>H</i>-pyrazol-5-yl]oxy}-1-phenylethan-1-one
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                88.82(2)
_cell_angle_beta                 89.093(18)
_cell_angle_gamma                77.266(18)
_cell_formula_units_Z            4
_cell_length_a                   7.827(3)
_cell_length_b                   15.534(5)
_cell_length_c                   15.886(6)
_cell_measurement_reflns_used    3560
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.71
_cell_measurement_theta_min      2.56
_cell_volume                     1883.5(12)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2010)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22903
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.282
_exptl_absorpt_coefficient_mu    0.368
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_description       plate
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.351
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         6579
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0486
_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^)+(0.0415P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1087
_reflns_number_gt                3991
_reflns_number_total             6579
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hg5466sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1883.4(11)
_cod_database_code               2020316
_cod_database_fobs_code          2020316
_shelx_estimated_absorpt_t_min   0.930
_shelx_estimated_absorpt_t_max   0.961
_shelx_hkl_checksum              77501
_shelx_res_checksum              50881