1-Deoxy-1-(4-fluorophenyl)-β-<small>D</small>-ribofuranose, its hemihydrate, and 1-deoxy-1-(2,4-difluorophenyl)-β-<small>D</small>-ribofuranose: structural evidence for intermolecular C—H···F—C interactions
Bats, Jan W.; Parsch, Jörg; Engels, Joachim W.; Acta Crystallographica Section C 56 (2000) 201–205; doi:10.1107/S010827019901361X

data_2010634
_publ_section_title
;
 1-Deoxy-1-(4-fluorophenyl)-\b-<small>D</small>-ribofuranose, its
 hemihydrate, and
 1-deoxy-1-(2,4-difluorophenyl)-\b-<small>D</small>-ribofuranose:
 structural evidence for intermolecular
 C---H&#x00B7;&#x00B7;&#x00B7;F---C interactions
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              201
_journal_page_last               205
_journal_paper_doi               10.1107/S010827019901361X
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C11 H13 F O4 , 0.5H2 O'
_chemical_formula_sum            'C11 H14 F O4.5'
_chemical_formula_weight         237.22
_chemical_name_systematic
;
1'-deoxy-1'-(4-fluorophenyl)-\b-D-ribofuranose hemihydrate
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 93.215(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.356(6)
_cell_length_b                   5.3068(7)
_cell_length_c                   7.3530(11)
_cell_measurement_reflns_used    185
_cell_measurement_temperature    154(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     1143.7(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'XP in SHELXTL'
_computing_publication_material  'CIF in SHELXL97'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1996)'
_diffrn_ambient_temperature      154(2)
_diffrn_measured_fraction_theta_full .869
_diffrn_measured_fraction_theta_max .869
_diffrn_measurement_device_type  'Siemens SMART'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .041
_diffrn_reflns_av_sigmaI/netI    .034
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5566
_diffrn_reflns_theta_full        30.61
_diffrn_reflns_theta_max         29.0
_diffrn_reflns_theta_min         1.39
_diffrn_standards_decay_%        .0
_diffrn_standards_interval_time  540
_diffrn_standards_number         207
_exptl_absorpt_coefficient_mu    .116
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             500
_exptl_crystal_size_max          .45
_exptl_crystal_size_mid          .44
_exptl_crystal_size_min          .40
_refine_diff_density_max         .348
_refine_diff_density_min         -.165
_refine_ls_extinction_coef       .006(2)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.486
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         2827
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.485
_refine_ls_R_factor_all          .036
_refine_ls_R_factor_gt           .034
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.05P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .100
_reflns_number_gt                2746
_reflns_number_total             2827
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ka1343.cif
_cod_data_source_block           Ic
_cod_original_sg_symbol_H-M      'C 2'
_cod_original_formula_sum        'C11 H14 F O4.50'
_cod_database_code               2010634