The optical resolution of bicyclo[2.2.1]hept-5-ene-2-cyanohydrins using brucine – a crystallographic and molecular-mechanics study
Pinkerton, A. A.; Carrupt, P.-A.; Claret, F.; Vogel, P.; Acta Crystallographica Section C 49 (1993) 1632–1636; doi:10.1107/S0108270193001180

data_2001386
_publ_section_title
;
 The optical resolution of bicyclo[2.2.1]hept-5-ene-2-cyanohydrins
 using brucine -- a crystallographic and molecular-mechanics study
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1632
_journal_page_last               1636
_journal_paper_doi               10.1107/S0108270193001180
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C23 H26 N2 O4,C8 H9 N O'
_chemical_formula_sum            'C31 H35 N3 O5'
_chemical_formula_weight         529.64
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4.00
_cell_length_a                   12.519(2)
_cell_length_b                   14.2860(10)
_cell_length_c                   14.607(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      13
_cell_measurement_theta_min      10
_cell_volume                     2612.4(6)
_computing_cell_refinement       CAD-4
_computing_data_collection       CAD-4_(Enraf-Nonius,_1977)
_computing_data_reduction        PROCESS_in_MolEN_(Fair,_1990)
_computing_molecular_graphics    ORTEP_(Johnson,_1976)
_computing_publication_material  CIF_in_MolEN
_computing_structure_refinement  LSFM__in_MolEN_(Fair,_1990)
_computing_structure_solution
;
direct methods MULTAN80 (Main, Fiske, Hull, Lessinger, Germain, Declercq &
Woolfson, 1980)
;
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5951
_diffrn_reflns_theta_max         24.97
_diffrn_standards_decay_%        -7.02
_diffrn_standards_interval_time  50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.9999
_exptl_absorpt_correction_T_min  0.9770
_exptl_absorpt_correction_type   'refined empirical (Walker & Stuart, 1983)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.35
_exptl_crystal_description       extended_plate
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.110
_refine_ls_abs_structure_details
;
?
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.189
_refine_ls_hydrogen_treatment    H-atoms_refined_isotropically
_refine_ls_number_parameters     461
_refine_ls_number_reflns         2879
_refine_ls_R_factor_obs          0.036
_refine_ls_shift/esd_max         0.169
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/[\s^2^(Fo^2^) + 0.0016 Fo^4^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.043
_reflns_number_observed          2879
_reflns_number_total             4605
_reflns_observed_criterion       >3.0\s(I)
_cod_data_source_file            ab1047.cif
_cod_data_source_block           ab1047_structure_1_of_2
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-18

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/[\s^2^(Fo^2^) + 0.0016
Fo^4^]' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w =
4Fo^2^/[\s^2^(Fo^2^) + 0.0016 Fo^4^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2612.0(10)
_cod_database_code               2001386