(13<i>E</i>)-({-})-Labda-8(17),13-dien-15-oic Acid
Reinaldo Atencio; Ricardo Gaitán; Sara Pekerar; José D. Medina; Acta Crystallographica Section C 53 (1997) 1068–1070; doi:10.1107/S0108270197003016

data_2006385
_publ_contact_author
;
     Dr. Reinaldo Atencio
     Centro de Qu\'imica
     Instituto Venezolano de Investigaciones Cient\'ificas (IVIC)
     Apartado 21827
     Caracas 1020-A
     VENEZUELA
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_publ_section_title
;
 (13<i>E</i>)-({-})-Labda-8(17),13-dien-15-oic Acid
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1068
_journal_page_last               1070
_journal_paper_doi               10.1107/S0108270197003016
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C20 H32 O2'
_chemical_formula_weight         304.46
_chemical_name_systematic        (-)-labda-8(17),13E-dien-15-oic
_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                 113.134(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.967(3)
_cell_length_b                   6.075(2)
_cell_length_c                   13.232(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      41.33
_cell_measurement_theta_min      37.92
_cell_volume                     1845.6(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure
Corporation, 1992)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_molecular_graphics    TEXSAN
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution
'SIR92 (Altomare et al., 1994), PARST95 (Nardelli, 1995)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       AFC-7S
_diffrn_measurement_method       '\w-2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0063
_diffrn_reflns_av_sigmaI/netI    0.0175
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            1842
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.88
_diffrn_standards_decay_%        0.74
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   '\y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_description       rod
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.69
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.153
_refine_diff_density_min         -0.169
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0(3)
_refine_ls_extinction_coef       0.012(3)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.108
_refine_ls_goodness_of_fit_obs   1.150
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         1730
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.434
_refine_ls_restrained_S_obs      1.149
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_obs          .044
_refine_ls_shift/esd_max         0.005
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0710P)^2^+0.3371P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.163
_refine_ls_wR_factor_obs         .1194
_reflns_number_observed          1525
_reflns_number_total             1796
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fr1024.cif
_cod_data_source_block           rg9ac
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0710P)^2^+0.3371P] 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^)+(0.0710P)^2^+0.3371P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1845.7(6)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2006385