Chiral crystals from an achiral molecule: 4,6-di-<i>O</i>-benzyl-1,3-<i>O</i>-benzylidene-2-<i>O</i>-(4-methoxybenzyl)-<i>myo</i>-5-inosose
Gurale, Bharat P.; Gonnade, Rajesh G.; Shashidhar, Mysore S.; Acta Crystallographica Section C 68 (2012) o183–o187; doi:10.1107/S0108270112010001

data_2018481
_publ_section_title
;
 Chiral crystals from an achiral molecule:
 4,6-di-<i>O</i>-benzyl-1,3-<i>O</i>-benzylidene-2-<i>O</i>-(4-methoxybenzyl)-<i>myo</i>-5-inosose
;
_journal_coeditor_code           SF3168
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o183
_journal_page_last               o187
_journal_paper_doi               10.1107/S0108270112010001
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C35 H34 O7'
_chemical_formula_moiety         'C35 H34 O7'
_chemical_formula_sum            'C35 H34 O7'
_chemical_formula_weight         566.62
_chemical_melting_point          350
_chemical_name_systematic
;
4,6-di-<i>O</i>-benzyl-1,3-<i>O</i>-benzylidene-2-<i>O</i>-(4-methoxybenzyl)-
<i>myo</i>-5-inosose
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.206(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.492(8)
_cell_length_b                   9.735(8)
_cell_length_c                   16.289(13)
_cell_measurement_reflns_used    2778
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      26.785
_cell_measurement_theta_min      2.203
_cell_volume                     1465(2)
_computing_cell_refinement       'SMART (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008), PLATON (Spek, 2009) and publCIF
(Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Bruker SMART APEX'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0631
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7169
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.9920
_exptl_absorpt_correction_T_min  0.9842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.283
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.256
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         2741
_refine_ls_number_restraints     188
_refine_ls_restrained_S_all      1.213
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0728
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0251P)^2^+1.6618P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1347
_refine_ls_wR_factor_ref         0.1377
_reflns_number_gt                2503
_reflns_number_total             2741
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sf3168.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2018481