1-[2-(3,5-Difluorobenzyloxy)phenyl]ethanone
Ma, Ya-Tuan; Shi, Xin-Wei; Shuai, Qi; Gao, Jin-Ming; Acta Crystallographica Section E 66 (2010) o2293–; doi:10.1107/S160053681003120X

data_2228185
_publ_section_title
;
 1-[2-(3,5-Difluorobenzyloxy)phenyl]ethanone
;
_journal_coeditor_code           ZS2054
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2293
_journal_paper_doi               10.1107/S160053681003120X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C15 H12 F2 O2'
_chemical_formula_moiety         'C15 H12 F2 O2'
_chemical_formula_sum            'C15 H12 F2 O2'
_chemical_formula_weight         262.25
_chemical_melting_point_gt       347
_chemical_melting_point_lt       348
_chemical_name_systematic
;
1-[2-(3,5-Difluorobenzyloxy)phenyl]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                91.5870(10)
_cell_angle_beta                 106.559(2)
_cell_angle_gamma                95.3430(10)
_cell_formula_units_Z            2
_cell_length_a                   7.2808(7)
_cell_length_b                   7.9734(8)
_cell_length_c                   11.6466(12)
_cell_measurement_reflns_used    1136
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.757
_cell_measurement_theta_min      2.935
_cell_volume                     644.22(11)
_computing_cell_refinement       'SAINT (Bruker, 1996)'
_computing_data_collection       'SMART (Bruker, 1996)'
_computing_data_reduction        'SAINT (Bruker, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART CD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3373
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.83
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_T_max  0.9787
_exptl_absorpt_correction_T_min  0.9560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             272
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.20
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_refine_ls_extinction_coef       0.086
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2239
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0494
_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^)+(0.0702P)^2^+0.1465P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2054.cif
_cod_data_source_block           I
_cod_database_code               2228185
_cod_database_fobs_code          2228185