An 18-Chloro-4α-hydroxy Derivative of 19-Acetylteupolin IV: a Neo-clerodane Diterpenoid of Biological Interest
; Acta Crystallographica C 52 (1996) 3157–3159; doi:10.1107/S0108270196009110

data_2005748
_publ_section_title
;
An 18-Chloro-4\a-hydroxy Derivative of 19-Acetylteupolin IV:
a Neo-clerodane Diterpenoid of Biological Interest
;
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              3157
_journal_page_last               3159
_journal_paper_doi               10.1107/S0108270196009110
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C24 H29 Cl O9'
_chemical_formula_weight         496.92
_chemical_name_common            'C24 H29 O9 Cl'
_chemical_name_systematic
;
 18-chloro,4\a-hydroxy derivative of
19-acetylteupolin IV
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 96.80(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.348(3)
_cell_length_b                   7.8824(7)
_cell_length_c                   11.9280(10)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      6
_cell_volume                     2366.5(4)
_computing_cell_refinement       'LSUCRE (Appleman, 1995)'
_computing_data_collection       'Seifert XRD3000-S diffractometer software'
_computing_data_reduction        'XRAY80 (Stewart, 1976)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92  (Altomare et al., 1992)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device
'Seifert XRD3000-S four-circle diffractometer'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2102
_diffrn_reflns_theta_max         65.04
_diffrn_reflns_theta_min         3.51
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.885
_exptl_absorpt_correction_T_max  0.69
_exptl_absorpt_correction_T_min  0.46
_exptl_absorpt_correction_type
;
\y scan (North, Phillips & Mathews, 1968)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_meas      1.389
_exptl_crystal_density_method
;
flotation in benzene/bromoform
;
_exptl_crystal_description       prism
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.422
_refine_ls_abs_structure_details 'Flack (1983) parameter = 0.02(3)'
_refine_ls_extinction_coef       0.0041(4)
_refine_ls_extinction_method     'SHELXL93 (sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.016
_refine_ls_goodness_of_fit_obs   1.050
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         2102
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.016
_refine_ls_restrained_S_obs      1.050
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_obs          0.0522
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1114P)^2^+0.0012P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1322
_refine_ls_wR_factor_obs         0.1288
_reflns_number_observed          1896
_reflns_number_total             2102
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cf1084.cif
_cod_data_source_block           ekke1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1114P)^2^+0.0012P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.1114P)^2^+0.0012P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      C2
_cod_database_code               2005748