1-[4-(3,5-Difluorobenzyloxy)-2-hydroxyphenyl]ethanone
Ma, Ya-Tuan; Zhang, An-Ling; Yuan, Mao-Sen; Gao, Jin-Ming; Acta Crystallographica Section E 66 (2010) o2468–; doi:10.1107/S1600536810033787

data_2227282
_publ_section_title
;
 1-[4-(3,5-Difluorobenzyloxy)-2-hydroxyphenyl]ethanone
;
_journal_coeditor_code           BV2156
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2468
_journal_paper_doi               10.1107/S1600536810033787
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C15 H12 F2 O3'
_chemical_formula_moiety         'C15 H12 F2 O3'
_chemical_formula_sum            'C15 H12 F2 O3'
_chemical_formula_weight         278.25
_chemical_name_common
;
1-[4-(3,5-Difluorobenzyloxy)-2-hydroxyphenyl]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                83.921(2)
_cell_angle_beta                 77.9130(10)
_cell_angle_gamma                76.5010(10)
_cell_formula_units_Z            4
_cell_length_a                   7.4220(8)
_cell_length_b                   13.0329(14)
_cell_length_c                   14.1171(16)
_cell_measurement_reflns_used    1571
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.988
_cell_measurement_theta_min      2.415
_cell_volume                     1296.1(2)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 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  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       '\w scans'
_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  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0683
_diffrn_reflns_limit_h_max       8
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_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6817
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_T_max  0.9679
_exptl_absorpt_correction_T_min  0.9545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       triclinic
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.217
_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         4491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.1321
_refine_ls_R_factor_gt           0.0721
_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^)+(0.1234P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2005
_refine_ls_wR_factor_ref         0.2308
_reflns_number_gt                2244
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv2156.cif
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_cod_database_code               2227282
_cod_database_fobs_code          2227282