2-Ethyl-3-(3-pyridyl)-5(2<i>H</i>)-isoxazolone
Frydenvang, K.; Brehm, L.; di Biase, R.; Falch, E.; Acta Crystallographica Section C 52 (1996) 2102–2105; doi:10.1107/S0108270196006142

data_2005208
_publ_section_title
;
 2-Ethyl-3-(3-pyridyl)-5(2<i>H</i>)-isoxazolone
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2102
_journal_page_last               2105
_journal_paper_doi               10.1107/S0108270196006142
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C10 H10 N2 O2'
_chemical_formula_weight         190.2
_chemical_melting_point          .366E-305
_chemical_name_systematic
;
 2-Ethyl-3-(3-pyridyl)isoxazolin-5-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 91.81(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.571(1)
_cell_length_b                   7.1610(7)
_cell_length_c                   16.535(2)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    111(2)
_cell_measurement_theta_max      42.94
_cell_measurement_theta_min      33.99
_cell_volume                     896.01(18)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'DREADD (Blessing, 1987, 1989)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      111(2)
_diffrn_measurement_device       'Enraf Nonius CAD-4 diffractometer'
_diffrn_measurement_method       '\w/2\q scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0118
_diffrn_reflns_av_sigmaI/netI    0.0171
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4033
_diffrn_reflns_theta_max         74.61
_diffrn_reflns_theta_min         5.35
_diffrn_standards_decay_%        '-3.8, corrected'
_diffrn_standards_interval_count 300
_diffrn_standards_interval_time  166
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.830
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.41
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.300
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.071
_refine_ls_goodness_of_fit_obs   1.101
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         1834
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.141
_refine_ls_restrained_S_obs      1.101
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_obs          0.0371
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0557P)^2^+0.3763P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1065
_refine_ls_wR_factor_obs         0.0971
_reflns_number_observed          1658
_reflns_number_total             1838
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1380.cif
_cod_data_source_block           ef726
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0557P)^2^+0.3763P] where P=(Fo^2^+2Fc^2^)/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^(Fo^2^)+(0.0557P)^2^+0.3763P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        896.0(2)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               2005208