Studies on Avarol Derivatives. 2',5'-Diacetylavarol from <i>Dysidea Avara</i>
Puliti, R.; De Rosa, S.; Mattia, C. A.; Acta Crystallographica Section C 51 (1995) 2163–2166; doi:10.1107/S0108270195004720

data_2004044
_publ_section_title
;
 Studies on Avarol Derivatives. 2',5'-Diacetylavarol from <i>Dysidea
 Avara</i>
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2163
_journal_page_last               2166
_journal_paper_doi               10.1107/S0108270195004720
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C25 H34 O4'
_chemical_formula_weight         398.55
_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'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.184(2)
_cell_length_b                   13.3620(10)
_cell_length_c                   16.4290(10)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      29
_cell_measurement_theta_min      25
_cell_volume                     2235.6(5)
_diffrn_measurement_device       'Enraf-Nonius CAD-4F'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2609
_diffrn_reflns_theta_max         75
_diffrn_standards_decay_%        4
_diffrn_standards_interval_time  240
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    .590
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_description       prism
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .5
_exptl_crystal_size_min          .3
_refine_diff_density_max         .24
_refine_diff_density_min         -0.24
_refine_ls_extinction_coef       3.3E-6(1)
_refine_ls_extinction_method     'Stout & Jensen (1968)'
_refine_ls_goodness_of_fit_obs   1.08
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     263
_refine_ls_number_reflns         2545
_refine_ls_R_factor_obs          .047
_refine_ls_shift/esd_max         .01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[\s^2^(F~o~)+(0.02F~o~)^2^+4] (Killean & Lawrence, 1969)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .055
_reflns_number_observed          2545
_reflns_number_total             2609
_reflns_observed_criterion       I>=2.5\s(I)
_cod_data_source_file            na1165.cif
_cod_data_source_block           na1165a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F~o~)+(0.02F~o~)^2^+4]
(Killean & Lawrence, 1969)' 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~)+(0.02F~o~)^2^+4] (Killean & Lawrence,
1969)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2235.6(8)
_cod_database_code               2004044