Structure of (±)-tetrahydropalmatine
Ribár, B.; Lazar, D.; Gašić, O.; Kanyó, I.; Simonov, Y. A.; Kravtsov, V. Kh.; Acta Crystallographica Section C 49 (1993) 1691–1693; doi:10.1107/S0108270193002410

data_2001413
_publ_section_title
;
 Structure of (+-)-tetrahydropalmatine
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1691
_journal_page_last               1693
_journal_paper_doi               10.1107/S0108270193002410
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C21 H25 N O4'
_chemical_formula_weight         355.43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           SHELX76
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   29.817(12)
_cell_length_b                   17.001(7)
_cell_length_c                   7.279(5)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293
_cell_measurement_theta_max      25
_cell_measurement_theta_min      20
_cell_volume                     3690(3)
_diffrn_measurement_device       DAR-UMB
_diffrn_measurement_method       \w-\q/2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2325
_diffrn_reflns_theta_max         68
_diffrn_standards_decay_%        <2.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.68
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.30
_refine_ls_goodness_of_fit_obs   3.85
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     259
_refine_ls_number_reflns         2210
_refine_ls_R_factor_obs          0.061
_refine_ls_shift/esd_max         0.80
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 5.605|\s^2^(F~o~) + 0.001671F~o~^2^|^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.070
_reflns_number_observed          2210
_reflns_number_total             2325
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ka1026.cif
_cod_data_source_block           ka1026_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 5.605|\s^2^(F~o~) +
0.001671F~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 = 5.605|\s^2^(F~o~) + 0.001671F~o~^2^|^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C21 H25 N1 O4'
_cod_database_code               2001413