Structure of a tetracyclic intermediate in the synthesis of <i>Daphniphyllum</i> alkaloids
Castellano, E.E.; Brocksom, T. J.; Ceschi, M.A.; Acta Crystallographica Section C 50 (1994) 124–126; doi:10.1107/S010827019300647X

data_2009383
_publ_section_title
;
 Structure of a tetracyclic intermediate in the synthesis of
 <i>Daphniphyllum</i> alkaloids
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              124
_journal_page_last               126
_journal_paper_doi               10.1107/S010827019300647X
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C20 H26 Br2 O4'
_chemical_formula_sum            'C20 H26 Br2 O4'
_chemical_formula_weight         490.25
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           'SHELX76 (Sheldrick, 1976)'
_cell_angle_alpha                90.
_cell_angle_beta                 94.790(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   11.0900(10)
_cell_length_b                   8.6720(10)
_cell_length_c                   20.699(2)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    292
_cell_measurement_theta_max      37
_cell_measurement_theta_min      17
_cell_volume                     1983.7(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.061
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3043
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        +-1.0
_diffrn_standards_interval_time  30
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    5.41
_exptl_absorpt_correction_T_max  1.55
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.64
_exptl_crystal_description       irregular
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.67
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.64
_refine_ls_number_parameters     236
_refine_ls_number_reflns         2553
_refine_ls_R_factor_obs          0.042
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [\s^2^(|F~o~| + 0.0004|F~o~|^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.049
_reflns_number_observed          2553
_reflns_number_total             2876
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ha1055.cif
_cod_data_source_block           ha1055_structure_1_of_1
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-28

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '[\s^2^(|F~o~| +
0.0004|F~o~|^2^]^-1^' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = [\s^2^(|F~o~| + 0.0004|F~o~|^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1983.6(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2009383