Three different fluoro- or chloro-substituted 1'-deoxy-1'-phenyl-β-<small>D</small>-ribofuranoses
Bats, Jan W.; Živković, Aleksandra; Parsch, Jörg; Engels, Joachim W.; Acta Crystallographica Section C 70 (2014) 400–404; doi:10.1107/S2053229614004999

data_2019458
_publ_section_title
;
 Three different fluoro- or chloro-substituted
 1'-deoxy-1'-phenyl-\b-<small>D</small>-ribofuranoses
;
_journal_coeditor_code           EG3152
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              400
_journal_page_last               404
_journal_paper_doi               10.1107/S2053229614004999
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C11 H11 F3 O4'
_chemical_formula_moiety         'C11 H11 F3 O4'
_chemical_formula_sum            'C11 H11 F3 O4'
_chemical_formula_weight         264.20
_chemical_name_systematic
;
1'-Deoxy-1'-(2,4,6-trifluorophenyl)-\b-<i>D</i>-ribofuranose
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.209(3)
_cell_length_b                   20.221(5)
_cell_length_c                   4.9699(12)
_cell_measurement_reflns_used    81
_cell_measurement_temperature    142(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     1126.5(5)
_computing_cell_refinement       'SMART (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      142(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Siemens SMART 1K CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0153
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            19902
_diffrn_reflns_theta_full        32.00
_diffrn_reflns_theta_max         32.00
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  600
_diffrn_standards_number         421
_exptl_absorpt_coefficient_mu    0.148
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.930
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SHELXTL; Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2255
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0313
_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^)+(0.04P)^2^+0.25P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0815
_reflns_number_gt                2139
_reflns_number_total             2255
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            eg3152sup1.cif
_cod_data_source_block           II
_cod_original_cell_volume        1126.4(5)
_cod_database_code               2019458
_cod_database_fobs_code          2019458