2-(4-Pentanoyloxyphenyl)-6-pentanoyloxybenzoxazole
Centore, R.; Acta Crystallographica Section C 50 (1994) 260–263; doi:10.1107/S010827019300678X

data_2009478
_publ_section_title
;
 2-(4-Pentanoyloxyphenyl)-6-pentanoyloxybenzoxazole
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              260
_journal_page_last               263
_journal_paper_doi               10.1107/S010827019300678X
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C23 H25 N O5'
_chemical_formula_weight         395.46
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 100.74(4)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   23.920(8)
_cell_length_b                   5.593(2)
_cell_length_c                   16.028(9)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.3
_cell_measurement_theta_min      7.3
_cell_volume                     2106.7(16)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/\q
_diffrn_radiation_type           'MoK\a (graphite monochromated)'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4630
_diffrn_reflns_theta_max         26.8
_diffrn_standards_decay_%        '<5% (random)'
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.0820
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale tan'
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_description       'thin plate'
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.16
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.555
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     262
_refine_ls_number_reflns         1008
_refine_ls_R_factor_obs          0.053
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 4F~o~^2^/[\s^2^(F~o~^2^) + (0.04F~o~^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.055
_reflns_number_observed          1008
_reflns_number_total             4480
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            na1045.cif
_cod_data_source_block           na1045_structure_1_of_1
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-28

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4F~o~^2^/[\s^2^(F~o~^2^) +
(0.04F~o~^2^)^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4F~o~^2^/[\s^2^(F~o~^2^) + (0.04F~o~^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2107(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C23 H25 N1 O5'
_cod_database_code               2009478