Structure of <i>N</i>-(2,6-dimethylphenyl)-5-methylisoxazole-3-carboxamide and molecular-orbital study of C‒H ... O bonded dimers
Jaulmes, S.; Dugué, J.; Agafonov, V.; Céolin, R.; Cense, J. M.; Lepage, F.; Acta Crystallographica Section C 49 (1993) 1007–1011; doi:10.1107/S0108270192011338

data_2001734
_publ_section_title
;
 Structure of
 <i>N</i>-(2,6-dimethylphenyl)-5-methylisoxazole-3-carboxamide and
 molecular-orbital study of C--H ... O bonded
 dimers
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1007
_journal_page_last               1011
_journal_paper_doi               10.1107/S0108270192011338
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C13 H14 N2 O2'
_chemical_formula_weight         230.27
_space_group_IT_number           2
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                97.73(2)
_cell_formula_units_Z            4
_cell_length_a                   8.1070(10)
_cell_length_b                   9.482(2)
_cell_length_c                   15.64(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      12.9
_cell_measurement_theta_min      11.3
_cell_volume                     1191.3(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2011
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_description       Prismatic-like
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.2
_refine_diff_density_min         -0.2
_refine_ls_goodness_of_fit_obs   1.84
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     196
_refine_ls_number_reflns         1298
_refine_ls_R_factor_obs          0.044
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.042
_reflns_number_observed          1298
_reflns_number_total             2011
_reflns_observed_criterion       I>\s(I)
_cod_data_source_file            pa0282.cif
_cod_data_source_block           pa0282_structure_1_of_1
_cod_depositor_comments
;
 Several fixes were applied to reach the point where this entry can be
 validated without warnings:

 a) XML entities changed to "..." in the paper title (represents the
    hydrogen bond symbol dots in the typogra[hically typesetted text);

 b) _journal_paper_doi data item added;

 c) The data item _atom_type_scat_source moved to a loop, and the
    _atom_type_symbol tag added, to satisfy dictionary constraints
    during validation:

    _cell_length_c  15.64(1) # (unique axis)

 e) The data item _diffrn_standards_decay_% value change to numeric 0;
    the 'not_significant' statement retained as a comment:

    _diffrn_standards_decay_%        0 # not_significant

 f) The "less than" sign ("<") removed from the
    _refine_ls_shift/esd_max value, since this value already indicates
    that maximum shift, so all other values must be less or equal that
    the given number:

-_refine_ls_shift/esd_max         <0.001
+_refine_ls_shift/esd_max         0.001

 g) The _refine_ls_weighting_scheme data item updated according to the
    recommended usage described in the cif_core.dic dictionary:

-_refine_ls_weighting_scheme      'w = 1/\s(F)'
+_refine_ls_weighting_scheme      calc
+_refine_ls_weighting_details     'w = 1/\s(F)'

 Saulius Gra\<zulis
 2013-04-10
;
_cod_original_cell_volume        1191(2)
_cod_original_sg_symbol_Hall     '-P 2ac'
_cod_original_sg_symbol_H-M      'P 1 1 21/a'
_cod_database_code               2001734