<i>p</i>-Cresyl 2,3-anhydro-5-deoxy-5-phthalimido-1-thio-α-<small>D</small>-lyxofuranoside
Gallucci, Judith C.; Gadikota, Rajendrakumar Reddy; Lowary, Todd L.; Acta Crystallographica Section C 56 (2000) e365–e365; doi:10.1107/S0108270100009641

data_2011271
_publ_section_title
;
 <i>p</i>-Cresyl
 2,3-anhydro-5-deoxy-5-phthalimido-1-thio-\a-<small>D</small>-lyxofuranoside
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e365
_journal_page_last               e365
_journal_paper_doi               10.1107/S0108270100009641
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C20 H17 N O4 S'
_chemical_formula_sum            'C20 H17 N O4 S'
_chemical_formula_weight         367.41
_chemical_name_systematic
;
p-Cresyl 2,3-anhydro-5-phthalimido-1-thio-\a-D-lyxofuranoside
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 109.247(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.1660(4)
_cell_length_b                   5.5725(2)
_cell_length_c                   14.5413(4)
_cell_measurement_reflns_used    11686
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.66
_cell_volume                     930.73(5)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        DENZO
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_max .971
_diffrn_measurement_device       'Nonius KappaCCD'
_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  .054
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11686
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.66
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .198
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             384
_exptl_crystal_size_max          .23
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .06
_refine_diff_density_max         .213
_refine_diff_density_min         -.188
_refine_ls_abs_structure_details 'Flack (1983), 1286 Friedel pairs'
_refine_ls_abs_structure_Flack   .00(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.048
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3119
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.048
_refine_ls_restrained_S_obs      1.086
_refine_ls_R_factor_all          .058
_refine_ls_R_factor_gt           .047
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0458P)^2^+0.3896P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .106
_refine_ls_wR_factor_ref         .102
_reflns_number_gt                2693
_reflns_number_total             3119
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0356.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2011271
_cod_database_fobs_code          2011271