Two Dolabrane-type Diterpenoids
Damas, Ana M.; Kijjoa, Anake; Pinto, Madalena; Acta Crystallographica Section C 53 (1997) 755–757; doi:10.1107/S0108270196015752

data_2006224
_publ_section_title
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 Two Dolabrane-type Diterpenoids
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_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              755
_journal_page_last               757
_journal_paper_doi               10.1107/S0108270196015752
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C19 H30 O5'
_chemical_formula_sum            'C19 H30 O5'
_chemical_formula_weight         338.43
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.2120(10)
_cell_length_b                   10.162(5)
_cell_length_c                   27.589(6)
_cell_measurement_reflns_used    1242
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.1
_cell_measurement_theta_min      4.8
_cell_volume                     1741.6(10)
_computing_cell_refinement       'Stoe IPDS software package'
_computing_data_collection       'Stoe IPDS software package'
_computing_data_reduction        'Stoe IPDS software package'
_computing_molecular_graphics
;
ORTEP (Zsolnai & Pritzkow, 1995) and XPMA (Zsolnai, 1996)
;
_computing_publication_material  'SHELXL93 and ORTEP'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Stoe IPDS'
_diffrn_measurement_method       'image plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1135
_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            16068
_diffrn_reflns_theta_max         28.13
_diffrn_reflns_theta_min         4.98
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  6
_diffrn_standards_number         100
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.153
_refine_diff_density_min         -0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.047
_refine_ls_goodness_of_fit_obs   1.053
_refine_ls_hydrogen_treatment    'H atoms refined isotropically'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         3728
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.153
_refine_ls_restrained_S_obs      1.053
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_obs          .0366
_refine_ls_shift/esd_max         -0.092
_refine_ls_shift/esd_mean        0.022
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0345P)^2^+0.1922P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1156
_refine_ls_wR_factor_obs         .0996
_reflns_number_observed          3594
_reflns_number_total             '4083 (94% of theoretical)'
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ha1184.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0345P)^2^+0.1922P] 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^)+(0.0345P)^2^+0.1922P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2006224