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_2010633
_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_sum            'C11 H13 F O4'
_chemical_formula_weight         228.21
_chemical_name_systematic
;
1'-deoxy-1'-(4-fluorophenyl)-\b-D-ribofuranose
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.7109(14)
_cell_length_b                   6.7653(7)
_cell_length_c                   22.846(3)
_cell_measurement_reflns_used    161
_cell_measurement_temperature    135(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     1037.2(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      135(2)
_diffrn_measured_fraction_theta_full .944
_diffrn_measured_fraction_theta_max .944
_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  .058
_diffrn_reflns_av_sigmaI/netI    .041
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            19895
_diffrn_reflns_theta_full        32.70
_diffrn_reflns_theta_max         31.9
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        .0
_diffrn_standards_interval_time  540
_diffrn_standards_number         275
_exptl_absorpt_coefficient_mu    .122
_exptl_absorpt_correction_T_max  .968
_exptl_absorpt_correction_T_min  .932
_exptl_absorpt_correction_type   'numerical (SHELXTL; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             480
_exptl_crystal_size_max          .66
_exptl_crystal_size_mid          .45
_exptl_crystal_size_min          .28
_refine_diff_density_max         .302
_refine_diff_density_min         -.203
_refine_ls_extinction_coef       .010(3)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         3512
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          .053
_refine_ls_R_factor_gt           .039
_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         .090
_reflns_number_gt                2944
_reflns_number_total             3512
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ka1343.cif
_cod_data_source_block           Ib
_cod_database_code               2010633