6α-Hydroxyvouacapan-7β,17β-lactone
Abrahão-Junior, Odonirio; Gambardella, Maria Teresa do P.; Ruggiero, Silvana Guilardi; Sacramento, Tania Marcia; Stefani, Guglielmo Marconi; Pilo-Veloso, Dorila; Acta Crystallographica Section C 53 (1997) 1508–1510; doi:10.1107/S0108270197006057

data_2006566
_publ_contact_author
;
  Odonirio Abrahao Junior
  Instituto de Quimica de S\~ao Carlos, Universidade de S\~ao Paulo
  Caixa Postal 870
  13560.970, S\~ao Carlos, SP,
  Brazil
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_publ_section_title
;
 6\a-Hydroxyvouacapan-7\b,17\b-lactone
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1508
_journal_page_last               1510
_journal_paper_doi               10.1107/S0108270197006057
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C20 H26 O4'
_chemical_formula_sum            'C20 H26 O4'
_chemical_formula_weight         330.41
_chemical_melting_point          .223E-221
_chemical_name_systematic
;
6\a,7\b-dihydroxyvouacapan-17\b-lactone
;
_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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.8937(6)
_cell_length_b                   10.808(2)
_cell_length_c                   19.523(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18.13
_cell_measurement_theta_min      8.12
_cell_volume                     1665.6(4)
_computing_cell_refinement       'CAD-4 Software, Enraf-Nonius'
_computing_data_collection       'CAD-4 Software, Enraf-Nonius'
_computing_data_reduction        'VAXSDP (Frenz, 1978)'
_computing_molecular_graphics    'XPMA and ZORTEP (Zsolnai, 1996)'
_computing_publication_material
'SHELXL-93(Sheldrick, 1993)and Wordpad Editor, Microsoft Windows95'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1386
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1954
_diffrn_reflns_theta_max         26.30
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.347
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   3(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.169
_refine_ls_goodness_of_fit_obs   1.109
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         1953
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.172
_refine_ls_restrained_S_obs      1.109
_refine_ls_R_factor_all          0.2099
_refine_ls_R_factor_obs          .0565
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0364P)^2^+1.7436P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1795
_refine_ls_wR_factor_obs         .1099
_reflns_number_observed          911
_reflns_number_total             1954
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cf1155.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0364P)^2^+1.7436P] 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^)+(0.0364P)^2^+1.7436P] 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        1665.7(3)
_cod_database_code               2006566