Polymerizable Methacrylate Carbohydrate Derivatives: 1,2:3,4-Di-<i>O</i>-isopropylidene-6-<i>O</i>-methacryloyl-α-<small>D</small>-galactopyranose and 1,2:5,6-Di-<i>O</i>-isopropylidene-3-<i>O</i>-methacryloyl-α-<small>D</small>-glucofuranose
Ojala, W. H.; Gleason, W. B.; Connelly, M. P. E.; Wallis, R. R.; Kremer, J. J.; Acta Crystallographica Section C 52 (1996) 155–158; doi:10.1107/S0108270195009991

data_2004435
_publ_section_title
;Polymerizable Methacrylate Carbohydrate Derivatives:
 1,2:3,4-Di-<i>O</i>-isopropylidene-6-<i>O</i>-methacryloyl-\a-<small>D</small>-galactopyranose
 and
 1,2:5,6-Di-<i>O</i>-isopropylidene-3-<i>O</i>-methacryloyl-\a-<small>D</small>-glucofuranose
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              155
_journal_page_last               158
_journal_paper_doi               10.1107/S0108270195009991
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C16 H24 O7'
_chemical_formula_weight         328.35
_chemical_melting_point          .37E-37
_chemical_name_systematic
;
1,2:5,6-di-O-isopropylidene-3-O-methacryloyl-a-D-glucofuranose
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 97.148(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.275(2)
_cell_length_b                   8.945(2)
_cell_length_c                   13.486(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      23
_cell_volume                     870.8(3)
_computing_cell_refinement       'AFC6 S control software'
_computing_data_collection
'AFC6 S control software (Molecular Structure Corporation, 1988)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1990)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965); PLUTON (Spek, 1992)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Rigaku AFC6 S'
_diffrn_measurement_method       \q-2\q
_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  0.0172
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_max       '8; -8 \\rightarrow 0'
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       '10; -10 \\rightarrow 0'
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       '16; -16 \\rightarrow 0'
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3789
_diffrn_reflns_theta_max         69.93
_diffrn_reflns_theta_min         3.30
_diffrn_standards_decay_%        -2.7
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.823
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   '\y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_description       prism
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.261
_refine_ls_abs_structure_details 'Flack H D (1983)'
_refine_ls_abs_structure_Flack   -0.01(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.071
_refine_ls_goodness_of_fit_obs   1.022
_refine_ls_hydrogen_treatment    'H atoms treated using riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3290
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.081
_refine_ls_restrained_S_obs      1.034
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_obs          0.0364
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0573P)^2^+0.1917P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1043
_refine_ls_wR_factor_obs         0.0949
_reflns_number_observed          3013
_reflns_number_total             3290
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            sx1002.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0573P)^2^+0.1917P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0573P)^2^+0.1917P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        870.7(3)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2004435