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_2019459
_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_moiety         'C11 H13 Cl O4'
_chemical_formula_sum            'C11 H13 Cl O4'
_chemical_formula_weight         244.66
_chemical_name_systematic
;
1'-(4-Chlorophenyl)-1'-deoxy-\b-<i>D</i>-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'
_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                   6.7097(9)
_cell_length_b                   6.8447(9)
_cell_length_c                   23.948(4)
_cell_measurement_reflns_used    167
_cell_measurement_temperature    145(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     1099.8(3)
_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      145(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0407
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_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
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_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            24334
_diffrn_reflns_theta_full        33.50
_diffrn_reflns_theta_max         33.50
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  600
_diffrn_standards_number         301
_exptl_absorpt_coefficient_mu    0.343
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.872
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SHELXTL; Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.456
_refine_ls_abs_structure_details 'Flack (1983), with 1707 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.01(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         4164
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0399
_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^)+(0.037P)^2^+0.36P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0914
_reflns_number_gt                3470
_reflns_number_total             4164
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            eg3152sup1.cif
_cod_data_source_block           III
_cod_original_cell_volume        1099.9(3)
_cod_database_code               2019459
_cod_database_fobs_code          2019459