4-Chloro-<i>N</i>-(2,3,4,6-tetra-<i>O</i>-pivaloyl-β-<small>D</small>-galactopyranosyl)benzylideneamine
Guo-Bin Zhou; Yong Ni; Peng-Fei Zhang; Yuan-Jiang Pan; Acta Crystallographica Section E 60 (2004) o1905–o1906; doi:10.1107/S1600536804023876

data_2204412
_publ_section_title
4-Chloro-<i>N</i>-(2,3,4,6-tetra-<i>O</i>-pivaloyl-\b-<small>D</small>-galactopyranosyl)benzylideneamine
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1905
_journal_page_last               o1906
_journal_paper_doi               10.1107/S1600536804023876
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C33 H48 Cl N O9'
_chemical_formula_moiety         'C33 H48 Cl N O9'
_chemical_formula_sum            'C33 H48 Cl N O9'
_chemical_formula_weight         638.20
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9898(4)
_cell_length_b                   15.7406(7)
_cell_length_c                   20.7781(6)
_cell_measurement_reflns_used    22991
_cell_measurement_temperature    295.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.7
_cell_volume                     3594.3(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'CRYSTALS (Watkin et al., 1996)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9998
_diffrn_measured_fraction_theta_max 0.9980
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.065
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            31396
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    0.156
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1368.00
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.57
_refine_diff_density_min         -0.30
_refine_ls_abs_structure_details 'Flack (1983), 3568 Friedel pairs'
_refine_ls_abs_structure_Flack   0.10(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     398
_refine_ls_number_reflns         4014
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.0024Fo^2^ + \s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1340
_reflns_number_gt                4014
_reflns_number_total             8173
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            wn6281.cif
_cod_data_source_block           I
_cod_database_code               2204412
_cod_database_fobs_code          2204412