2-(2-Fluorophenyl)-3-hydroxy-4<i>H</i>-chromen-4-one
Koh, Dongsoo; IUCrData 3 (2018) x181332–; doi:10.1107/S2414314618013329

data_1549978
_publ_section_title
;
 2-(2-Fluorophenyl)-3-hydroxy-4<i>H</i>-chromen-4-one
;
_journal_coeditor_code           FF4028
_journal_issue                   9
_journal_name_full               IUCrData
_journal_page_first              x181332
_journal_paper_doi               10.1107/S2414314618013329
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C15 H9 F O3'
_chemical_formula_moiety         'C15 H9 F O3'
_chemical_formula_sum            'C15 H9 F O3'
_chemical_formula_weight         256.22
_chemical_name_systematic
2-(2-Fluorophenyl)-3-hydroxy-4<i>H</i>-chromen-4-one
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.0575(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.3701(6)
_cell_length_b                   6.8836(2)
_cell_length_c                   15.7987(4)
_cell_measurement_reflns_used    9839
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.19
_cell_measurement_theta_min      2.59
_cell_volume                     2337.88(11)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker PHOTON 100 CMOS'
_diffrn_measurement_method       '\f and \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  0.0863
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            68936
_diffrn_reflns_theta_full        28.41
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_T_max  0.9889
_exptl_absorpt_correction_T_min  0.9790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker 2012)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.295
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         5842
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0485
_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^)+(0.0553P)^2^+0.8816P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1341
_reflns_number_gt                3646
_reflns_number_total             5842
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ff4028sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2337.87(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1549978
_cod_database_fobs_code          1549978