2β-Hydroxy-4'-demethyldesoxypodophyllotoxin
Du Boulay, Douglas; Shaari, Khozirah; Skelton, Brian W.; Waterman, Peter G.; White, Allan H.; Acta Crystallographica Section C 56 (2000) 199–200; doi:10.1107/S010827019901358X

data_2010627
_publ_section_title
;
 2\b-Hydroxy-4'-demethyldesoxypodophyllotoxin
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              199
_journal_page_last               200
_journal_paper_doi               10.1107/S010827019901358X
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C21 H20 O8'
_chemical_formula_weight         400.38
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                101.563(2)
_cell_angle_beta                 103.699(2)
_cell_angle_gamma                90.184(2)
_cell_formula_units_Z            2
_cell_length_a                   7.8540(10)
_cell_length_b                   9.3840(10)
_cell_length_c                   13.230(2)
_cell_measurement_reflns_used    1868
_cell_measurement_temperature    300
_cell_measurement_theta_max      29
_cell_measurement_theta_min      2
_cell_volume                     926.8(2)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Xtal3.5 PIG and ORTEP'
_computing_publication_material  'Xtal3.5 BONDLA and CIFIO'
_computing_structure_refinement  'Xtal3.5 CRYLSQ'
_computing_structure_solution    'Xtal3.5 GENTAN (Hall et al., 1995)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type
;
Bruker SMART CCD  diffractometer
;
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0676
_diffrn_reflns_av_sigmaI/netI    .078
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10605
_diffrn_reflns_theta_max         28.4
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    .111
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_description       plate
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .05
_refine_diff_density_max         .20
_refine_diff_density_min         -.18
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       2063.4(7)
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_all   1.07
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    4163.51
_refine_ls_number_parameters     681
_refine_ls_number_reflns         4460
_refine_ls_number_restraints     3941.12
_refine_ls_R_factor_all          .09
_refine_ls_R_factor_gt           .040
_refine_ls_shift/su_max          .02
_refine_ls_shift/su_mean         .002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .044
_refine_ls_wR_factor_ref         .044
_reflns_number_gt                2592
_reflns_number_total             4460
_reflns_threshold_expression     F^2^>2\sF^2^
_cod_data_source_file            ja1004.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     p_1
_cod_database_code               2010627