(2,4-Difluorophenyl)[1-(1<i>H</i>-1,2,4-triazol-1-yl)cyclopropyl]methanone
Wu, Chunli; Lei, Wei; Ma, Huiyan; Qiao, Jiabin; Li, Aixing; Acta Crystallographica Section E 67 (2011) o2913–; doi:10.1107/S1600536811040037

data_2232199
_publ_section_title
;
 (2,4-Difluorophenyl)[1-(1<i>H</i>-1,2,4-triazol-1-yl)cyclopropyl]methanone
;
_journal_coeditor_code           CV5156
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2913
_journal_paper_doi               10.1107/S1600536811040037
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C12 H9 F2 N3 O'
_chemical_formula_moiety         'C12 H9 F2 N3 O'
_chemical_formula_sum            'C12 H9 F2 N3 O'
_chemical_formula_weight         249.22
_chemical_melting_point          362.15
_chemical_name_systematic
;
(2,4-Difluorophenyl)[1-(1<i>H</i>-1,2,4-triazol-1-yl)cyclopropyl]methanone
;
_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                73.6520(10)
_cell_angle_beta                 84.202(2)
_cell_angle_gamma                69.2600(10)
_cell_formula_units_Z            4
_cell_length_a                   9.6067(11)
_cell_length_b                   11.4840(13)
_cell_length_c                   11.9127(14)
_cell_measurement_reflns_used    2449
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      52.476
_cell_measurement_theta_min      4.884
_cell_volume                     1179.4(2)
_computing_cell_refinement       '<i>R-AXIS II Software</i> (Rigaku, 1997)'
_computing_data_collection       '<i>R-AXIS II Software</i> (Rigaku, 1997)'
_computing_data_reduction        '<i>R-AXIS II Software</i> (Rigaku, 1997)'
_computing_molecular_graphics
'TEXSAN (Molecular Structure Corporation, 1992)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Rigaku R-AXIS CCD detector'
_diffrn_measurement_method       '\f and \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  0.0168
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5900
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_T_max  0.9864
_exptl_absorpt_correction_T_min  0.9830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.144
_refine_diff_density_min         -0.159
_refine_ls_extinction_coef       0.0200(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4080
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0469P)^2^+0.2296P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.1106
_reflns_number_gt                2816
_reflns_number_total             4080
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv5156.cif
_cod_data_source_block           I
_cod_database_code               2232199
_cod_database_fobs_code          2232199