Crystal Structure of 2-S-(1′-Deoxy-2′,3′:4′,5′-di-O-isopropylidene-D,L-xylit-1′-ylthio)-3-methylquinoxaline
Mondieig, D.; Négrier, Ph.; Léger, J. M.; Massip, S.; Benali, B.; Jermoumi, C.; Lakhrissi, B.; X-ray Structure Analysis Online 26 (2010) 1–; doi:10.2116/xraystruct.26.1

data_1549661
_publ_section_title
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 Crystal Structure of
 2-S-(1&#x2032;-Deoxy-2&#x2032;,3&#x2032;:4&#x2032;,5&#x2032;-di-O-isopropylidene-D,L-xylit-1&#x2032;-ylthio)-3-methylquinoxaline
;
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              1
_journal_paper_doi               10.2116/xraystruct.26.1
_journal_volume                  26
_journal_year                    2010
_chemical_formula_sum            'C20 H26 N2 O4 S'
_chemical_formula_weight         390.49
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.590(3)
_cell_length_b                   9.6772(19)
_cell_length_c                   28.074(5)
_cell_measurement_reflns_used    5904
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.88
_cell_measurement_theta_min      6.58
_cell_volume                     3963.8(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            16023
_diffrn_reflns_theta_full        71.88
_diffrn_reflns_theta_max         71.88
_diffrn_reflns_theta_min         6.58
_exptl_absorpt_coefficient_mu    1.685
_exptl_absorpt_correction_T_max  0.7862
_exptl_absorpt_correction_T_min  0.7293
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.49(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         5904
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0510
_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^)+(0.1119P)^2^+1.0843P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1514
_refine_ls_wR_factor_ref         0.1654
_reflns_number_gt                5083
_reflns_number_total             5904
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            26_1_1.cif
_cod_data_source_block           js2
_cod_depositor_comments          'Fixing author names.'
_cod_original_sg_symbol_H-M      Pna21
_cod_database_code               1549661