Structure of 2-(1-naphthyl)-5-phenyl-1,3-oxazole (α-NPO)
Yip, B.-C.; Fun, H.-K.; Teoh, S.-G.; Shawkataly, O. B.; Acta Crystallographica Section C 49 (1993) 1532–1534; doi:10.1107/S0108270193001192

data_2001470
_publ_section_title
;
 Structure of 2-(1-naphthyl)-5-phenyl-1,3-oxazole (\a-NPO)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1532
_journal_page_last               1534
_journal_paper_doi               10.1107/S0108270193001192
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C19 H13 N O'
_chemical_formula_weight         271.3
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source
' SHELXTL/PC (Siemens Crystallographic Research Systems, 1990)'
_cell_angle_alpha                90.0
_cell_angle_beta                 99.44(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   15.722(3)
_cell_length_b                   3.9060(10)
_cell_length_c                   21.969(4)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    298
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      2.5
_cell_volume                     1330.8(5)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       2\q/\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0123
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            3637
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  1.076
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_meas      1.345
_exptl_crystal_description       Needles
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.13
_refine_diff_density_min         -0.15
_refine_ls_goodness_of_fit_obs   1.09
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     242
_refine_ls_number_reflns         1306
_refine_ls_R_factor_obs          0.0382
_refine_ls_shift/esd_max         0.046
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^F + 0.0002F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0338
_reflns_number_observed          1306
_reflns_number_total             3058
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            li1036.cif
_cod_data_source_block           li1036_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^F + 0.0002F^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 +
0.0002F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C19 H13 N1 O1'
_cod_database_code               2001470