<i>p</i>-Chlorophenyl 3,4,6-Tri-<i>O</i>-benzyl-2-deoxy-2-methylene-β-<small>D</small>-glucopyranoside
Kabaleeswaran, V.; Rajan, S. S.; Booma, C.; Balasubramanian, K. K.; Acta Crystallographica Section C 51 (1995) 758–759; doi:10.1107/S0108270194010711

data_2003363
_publ_section_title
;<i>p</i>-Chlorophenyl
 3,4,6-Tri-<i>O</i>-benzyl-2-deoxy-2-methylene-\b-<small>D</small>-glucopyranoside
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              758
_journal_page_last               759
_journal_paper_doi               10.1107/S0108270194010711
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source
'recrystallized from a mixture of chloroform and ethanol'
_chemical_formula_moiety         'C34 H33 Cl O5'
_chemical_formula_structural     'C34 H33 Cl O5'
_chemical_formula_sum            'C34 H33 Cl O5'
_chemical_formula_weight         558.093
_chemical_name_systematic
' P-chlorophenyl-3,4,6-tri-O-benzyl-2-deoxy-2-methylene-\b-D-glucopyranoside'
_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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.236(3)
_cell_length_b                   14.967(4)
_cell_length_c                   24.032(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      25
_cell_measurement_theta_min      15
_cell_volume                     2962.4(15)
_computing_cell_refinement       SDP
_computing_data_collection       'Enraf-Nonius software'
_computing_data_reduction        SDP
_computing_molecular_graphics    PLUTO
_computing_structure_refinement  SHELX76
_computing_structure_solution    SHELX86
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf Nonius diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_sigmaI/netI    0.031
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2538
_diffrn_reflns_theta_max         60
_diffrn_reflns_theta_min         0
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.4
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.24
_exptl_crystal_density_meas      1.25(2)
_exptl_crystal_density_method    flotation
_exptl_crystal_description       needle
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.65
_refine_ls_goodness_of_fit_obs   0.62
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         1548
_refine_ls_R_factor_all          0.071
_refine_ls_R_factor_obs          0.042
_refine_ls_shift/esd_max         0.113
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.009(F)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.085
_refine_ls_wR_factor_obs         0.047
_reflns_number_observed          2214
_reflns_number_total             2538
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            li1117.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.009(F)^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(F)+0.009(F)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2962.0(10)
_cod_database_code               2003363