Structure of an antimalarial alkaloid, jatrorrhizine
Ghosh, R.; Mukherjee, K.; Roychowdhury, P.; Klayman, D. L.; Acta Crystallographica Section C 49 (1993) 1665–1667; doi:10.1107/S0108270193002458

data_2001403
_publ_section_title
;
 Structure of an antimalarial alkaloid, jatrorrhizine
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1665
_journal_page_last               1667
_journal_paper_doi               10.1107/S0108270193002458
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C20 H20 N1 O4,Cl1,2(H2 O1)'
_chemical_formula_sum            'C20 H24 Cl N O6'
_chemical_formula_weight         409.87
_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           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 95.08(6)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.736(8)
_cell_length_b                   12.591(4)
_cell_length_c                   20.196(7)
_cell_measurement_reflns_used    14
_cell_measurement_temperature    293
_cell_measurement_theta_max      18
_cell_measurement_theta_min      10
_cell_volume                     1959(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7135
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3704
_diffrn_reflns_theta_max         24
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.228
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.39
_exptl_crystal_density_meas      1.38
_exptl_crystal_description       Needles
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.41
_refine_ls_goodness_of_fit_obs   1.2
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     328
_refine_ls_number_reflns         2660
_refine_ls_R_factor_obs          0.057
_refine_ls_shift/esd_max         0.389
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.001174F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.065
_reflns_number_observed          2660
_reflns_number_total             3163
_reflns_observed_criterion       I>=2.5\s(I)
_cod_data_source_file            cd1033.cif
_cod_data_source_block           cd1033_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.001174F^2^]' 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^(F)+0.001174F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1960(2)
_cod_original_formula_sum        'C20 H24 Cl1 N1 O6'
_cod_database_code               2001403