Crystal structure of 1-deoxy-1-(3-hydroxypropyl)-O-triphenylmethyl-β-D-lyxofuranose, C27H30O5
Bogdan Doboszewski; Flávia de Toni Uchôa; Alexander Y. Nazarenko; Victor N. Nemykin; Zeitschrift für Kristallographie - New Crystal Structures 226 (2011) 61–; doi:

data_8103078
_publ_section_title
;
 Crystal structure of
 1-deoxy-1-(3-hydroxypropyl)-O-triphenylmethyl-\b-D-lyxofuranose, C27H30O5
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              61
_journal_volume                  226
_journal_year                    2011
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C27 H30 O5'
_chemical_formula_sum            'C27 H30 O5'
_chemical_formula_weight         434.51
_chemical_melting_point          388
_chemical_name_systematic
;
1-deoxy-1-(3-hydroxypropyl)-O-triphenylmethyl-\b-D-lyxofuranose
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 , enCIFer 1.3'
_cell_angle_alpha                90.0000
_cell_angle_beta                 98.698(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   9.49660(17)
_cell_length_b                   9.79355(18)
_cell_length_c                   12.8341(9)
_cell_measurement_reflns_used    10350
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      68.13
_cell_measurement_theta_min      6.53
_cell_volume                     1179.91(9)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r5  [3]'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r5  [3]'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r5  [3]'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997) [7]'
_computing_publication_material  'PLATON (Spek, 2003) [8]'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997) [6]'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990) [5]'
_diffrn_ambient_temperature      292(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID imaging plate'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11380
_diffrn_reflns_theta_full        68.21
_diffrn_reflns_theta_max         68.21
_diffrn_reflns_theta_min         6.53
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.672
_exptl_absorpt_correction_T_max  0.879
_exptl_absorpt_correction_T_min  0.806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan [4]
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.171
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.1(3)
_refine_ls_extinction_coef       0.0036(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         4103
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0331P)^2^+0.3419P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.1190
_reflns_number_gt                3298
_reflns_number_total             4103
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3260.cff
_cod_data_source_block           an2
_cod_database_code               8103078