Delnuttaline, (6β,9β,13β)-13-acetoxy-6,9-dihydroxyhetisan-2-one
Parvez, M.; Bai, Y.; Sun, F.; Benn, M. H.; Acta Crystallographica Section C 49 (1993) 1871–1873; doi:10.1107/S0108270193002525

data_2001312
_publ_section_title
;
 Delnuttaline, (6\b,9\b,13\b)-13-acetoxy-6,9-dihydroxyhetisan-2-one
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1871
_journal_page_last               1873
_journal_paper_doi               10.1107/S0108270193002525
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C22 H27 N O5'
_chemical_formula_weight         385.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_type_scat_source
'Cromer & Waber (1974) and Stewart, Davidson & Simpson (1965)'
_cell_angle_alpha                90.
_cell_angle_beta                 96.75(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   6.623(3)
_cell_length_b                   18.411(4)
_cell_length_c                   15.631(5)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      9
_cell_volume                     1892.8(11)
_diffrn_measurement_device       'Rigaku AFC-6S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.092
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3760
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        '2.0% (linear)'
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_type   'empirical (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_description       block
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.43
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     504
_refine_ls_number_reflns         2129
_refine_ls_R_factor_obs          0.048
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s^2^F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.047
_reflns_number_observed          2129
_reflns_number_total             3447
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            br1032.cif
_cod_data_source_block           br1032_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/\s^2^F' 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'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1892.8(10)
_cod_original_formula_sum        'C22 H27 N1 O5'
_cod_database_code               2001312