Crystal Studies of Avarol Derivatives. 5'-Acetylavarol from <i>Dysidea avara</i>
Puliti, R.; De Rosa, S.; Mattia, C. A.; Acta Crystallographica Section C 51 (1995) 1195–1198; doi:10.1107/S0108270194012722

data_2003589
_publ_section_title
;
 Crystal Studies of Avarol Derivatives. 5'-Acetylavarol from <i>Dysidea
 avara</i>
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1195
_journal_page_last               1198
_journal_paper_doi               10.1107/S0108270194012722
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source
;
;
_chemical_formula_sum            'C23 H32 O3'
_chemical_formula_weight         356.51
_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                   7.256(1)
_cell_length_b                   9.3991(9)
_cell_length_c                   30.265(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      27
_cell_measurement_theta_min      20
_cell_volume                     2064.1(4)
_diffrn_measurement_device       'Enraf-Nonius CAD4F'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2273
_diffrn_reflns_theta_max         70
_diffrn_standards_decay_%        4
_diffrn_standards_interval_time  240
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.549
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.13
_refine_ls_extinction_coef       1.11E-6(7)
_refine_ls_extinction_method     'Stout & Jensen (1968)'
_refine_ls_goodness_of_fit_obs   0.88
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     236
_refine_ls_number_reflns         1704
_refine_ls_R_factor_obs          0.0441
_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^ + 0.2]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0438
_reflns_number_observed          1704
_reflns_number_total             2273
_reflns_observed_criterion       I>=2.5\s(I)
_cod_data_source_file            na1126.cif
_cod_data_source_block           na1126a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~) +
(0.01F~o~)^2^ + 0.2]' 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^ + 0.2]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2064.0(7)
_cod_database_code               2003589