Avarol, a sesquiterpenoid hydroquinone from <i>Dysidea avara</i>
Puliti, R.; De Rosa, S.; Mattia, C. A.; Acta Crystallographica Section C 50 (1994) 830–833; doi:10.1107/S0108270193011497

data_2009721
_publ_section_title
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 Avarol, a sesquiterpenoid hydroquinone from <i>Dysidea avara</i>
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_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              830
_journal_page_last               833
_journal_paper_doi               10.1107/S0108270193011497
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C21 H30 O2'
_chemical_formula_weight         314.47
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 61'
_symmetry_space_group_name_H-M   'P 61'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   21.938(4)
_cell_length_b                   21.938(4)
_cell_length_c                   6.8700(10)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      25
_cell_measurement_theta_min      20
_cell_volume                     2863.4(8)
_diffrn_measurement_device       'CAD4F Enraf-Nonius'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2139
_diffrn_reflns_theta_max         75
_diffrn_standards_decay_%        4
_diffrn_standards_interval_time  240
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.497
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_description       Prisms
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.14
_refine_ls_extinction_coef       1.69E-6(8)
_refine_ls_extinction_method     'Stout & Jensen (1968)'
_refine_ls_goodness_of_fit_obs   0.79
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     208
_refine_ls_number_reflns         1730
_refine_ls_R_factor_obs          0.044
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~) + (0.01F~o~)^2^ + 0.3]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.043
_reflns_number_observed          1730
_reflns_number_total             2139
_reflns_observed_criterion       I>=2.5\s(I)
_cod_data_source_file            na1051.cif
_cod_data_source_block           na1051_structure_1_of_1
_cod_depositor_comments
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 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-17

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~) +
(0.01F~o~)^2^ + 0.3]' 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^(F~o~) + (0.01F~o~)^2^ + 0.3]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2864.0(10)
_cod_database_code               2009721