<i>rac</i>-Diethyl [(1<i>S</i>,2<i>R</i>)-1-(4-bromophenyl)-6-hydroxy-3-oxo-2,3-dihydro-1<i>H</i>-benzo[<i>f</i>]chromen-2-yl]phosphonate
Henryk Krawczyk; Łukasz Albrecht; Jakub Wojciechowski; Wojciech M. Wolf; Acta Crystallographica Section E 63 (2007) o4148–o4148; doi:10.1107/S1600536807045576

data_2215387
_publ_section_title
;<i>rac</i>-Diethyl
 [(1<i>S</i>,2<i>R</i>)-1-(4-bromophenyl)-6-hydroxy-3-oxo-2,3-dihydro-1<i>H</i>-benzo[<i>f</i>]chromen-2-yl]phosphonate
;
_journal_coeditor_code           BT2512
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4148
_journal_page_last               o4148
_journal_paper_doi               10.1107/S1600536807045576
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C23 H22 Br O6 P'
_chemical_formula_moiety         'C23 H22 Br O6 P'
_chemical_formula_sum            'C23 H22 Br O6 P'
_chemical_formula_weight         505.29
_chemical_name_systematic
;
rac-Diethyl [(1S,2R)-1-(4-bromophenyl)-6-hydroxy-3-oxo-2,3-dihydro-1H-
benzo[f]chromen-2-yl]phosphonate
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.1840(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8328(5)
_cell_length_b                   11.7500(5)
_cell_length_c                   15.8477(7)
_cell_measurement_reflns_used    7599
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      31.11
_cell_measurement_theta_min      2.19
_cell_volume                     2385.91(17)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2003)'
_computing_publication_material  'SHELXTL (Bruker, 2003)'
_computing_structure_refinement  'SHELXTL (Bruker, 2003)'
_computing_structure_solution    'SHELXTL (Bruker, 2003)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       \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  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0122
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            54317
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.825
_exptl_absorpt_correction_T_max  0.8386
_exptl_absorpt_correction_T_min  0.6969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SHELXTL; Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.382
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         6239
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0231
_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^)+(0.0365P)^2^+0.8812P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0641
_reflns_number_gt                5698
_reflns_number_total             6239
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2512.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2215387
_cod_database_fobs_code          2215387