2,6-Diméthyl-<i>N</i>-(5-méthyl-3-isoxazolyl)benzamide
Rodier, N.; Céolin, R.; Dugué, J.; Lepage, F.; Acta Crystallographica Section C 49 (1993) 2037–2039; doi:10.1107/S0108270193004998

data_2001266
_publ_section_title
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 2,6-Dim\'ethyl-<i>N</i>-(5-m\'ethyl-3-isoxazolyl)benzamide
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_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2037
_journal_page_last               2039
_journal_paper_doi               10.1107/S0108270193004998
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C13 H14 N2 O2'
_chemical_formula_weight         230.27
_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           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 109.850(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.226(2)
_cell_length_b                   8.5650(10)
_cell_length_c                   12.6750(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      38.75
_cell_measurement_theta_min      12.09
_cell_volume                     1248.4(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           CuK\=\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1109
_diffrn_reflns_theta_max         65
_diffrn_standards_decay_%        5.0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.65
_exptl_absorpt_correction_type   n\'eant
_exptl_crystal_colour            incolore
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_description       plaquette
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.12(3)
_refine_diff_density_min         -0.12(3)
_refine_ls_extinction_coef       3.2E-6(3)
_refine_ls_extinction_method     'Stout & Jensen (1968)'
_refine_ls_goodness_of_fit_obs   1,34
_refine_ls_hydrogen_treatment
'Seules les coordonn\'ees de H(3) et de H(6) ont \'et\'e affin\'ees'
_refine_ls_number_parameters     161
_refine_ls_number_reflns         882
_refine_ls_R_factor_obs          0.043
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/({[F^2^+2F\s(F)]^1/2^-F}^2^+(0.02F)^2^+5)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.051
_reflns_number_observed          882
_reflns_number_total             1109
_reflns_observed_criterion       I>=2\s(I)
_cod_data_source_file            pa1049.cif
_cod_data_source_block           pa1049_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'1/({[F^2^+2F\s(F)]^1/2^-F}^2^+(0.02F)^2^+5)' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w = 1/({[F^2^+2F\s(F)]^1/2^-F}^2^+(0.02F)^2^+5)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        1248.3(6)
_cod_database_code               2001266