#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:52:38 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/12/2001266.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001266
loop_
_publ_author_name
'Rodier, N.'
'C\'eolin, R.'
'Dugu\'e, J.'
'Lepage, F.'
_publ_section_title
;
 2,6-Dim\'ethyl-<i>N</i>-(5-m\'ethyl-3-isoxazolyl)benzamide
;
_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
;
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 
;
_cod_original_cell_volume        1248.3(6)
_cod_database_code               2001266
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N(1) 1.1419(2) .0690(3) .0727(2)
C(2) 1.0991(2) .1562(3) .1348(2)
C(3) 1.1865(2) .2281(4) .2233(2)
C(4) 1.2863(2) .1805(3) .2103(2)
O(5) 1.2624(2) .0833(3) .1207(2)
N(6) .9789(2) .1625(3) .1044(2)
C(7) .9200(2) .2653(5) .1501(2)
C(8) .7903(2) .2575(9) .09960(10)
C(9) .7320(2) .1280(4) .1287(2)
C(10) .6121(3) .1279(4) .0868(3)
C(11) .5525(2) .2410(10) .0151(2)
C(12) .6108(3) .3647(5) -.0146(3)
C(13) .7309(2) .3722(4) .0292(2)
C(14) .7940(3) .5072(5) -.0001(3)
O(15) .9689(2) .3552(2) .2241(2)
C(16) 1.4112(2) .2128(4) .2709(3)
C(17) .7961(3) -.0020(5) .2042(3)
H(3) 1.174(2) .292(4) .278(2)
H(6) .926(3) .100(5) .044(3)
H(10) .568 .040 .105
H(11) .469 .240 -.015
H(12) .563 .446 -.068
H(14) .735 .569 -.050
H'(14) .875 .483 -.018
H"(14) .820 .581 .061
H(16) 1.415 .281 .343
H'(16) 1.447 .293 .224
H"(16) 1.454 .116 .283
H(17) .833 -.079 .167
H'(17) .736 -.052 .233
H"(17) .865 .032 .273
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(2) N(1) O(5) 105.4(2) yes
N(1) C(2) C(3) 112.2(2) yes
N(1) C(2) N(6) 117.0(2) yes
C(3) C(2) N(6) 130.7(3) yes
C(2) C(3) C(4) 104.1(2) yes
C(3) C(4) O(5) 109.9(2) yes
C(3) C(4) C(16) 134.0(3) yes
O(5) C(4) C(16) 116.1(3) yes
N(1) O(5) C(4) 108.3(2) yes
C(2) N(6) C(7) 124.1(2) yes
N(6) C(7) C(8) 114.8(3) yes
N(6) C(7) O(15) 122.8(2) yes
C(8) C(7) O(15) 122.4(3) yes
C(7) C(8) C(9) 118.1(4) yes
C(7) C(8) C(13) 120.1(5) yes
C(9) C(8) C(13) 121.8(2) yes
C(8) C(9) C(10) 117.2(3) yes
C(8) C(9) C(17) 122.7(3) yes
C(10) C(9) C(17) 120.1(3) yes
C(9) C(10) C(11) 121.0(4) yes
C(10) C(11) C(12) 120.9(2) yes
C(11) C(12) C(13) 119.8(3) yes
C(8) C(13) C(12) 119.2(3) yes
C(8) C(13) C(14) 120.8(3) yes
C(12) C(13) C(14) 120.0(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
N(1) C(2) 1.316(4) yes
N(1) O(5) 1.395(3) yes
C(2) C(3) 1.402(3) yes
C(2) N(6) 1.388(3) yes
C(3) C(4) 1.350(4) yes
C(4) O(5) 1.357(3) yes
C(4) C(16) 1.484(3) yes
N(6) C(7) 1.383(4) yes
C(7) C(8) 1.496(3) yes
C(7) O(15) 1.204(4) yes
C(8) C(9) 1.433(7) yes
C(8) C(13) 1.359(6) yes
C(9) C(10) 1.379(4) yes
C(9) C(17) 1.503(5) yes
C(10) C(11) 1.360(8) yes
C(11) C(12) 1.396(9) yes
C(12) C(13) 1.383(4) yes
C(13) C(14) 1.505(5) yes
C(3) H(3) .94(3) no
N(6) H(6) .98(3) no
C(10) H(10) 1.00 no
C(11) H(11) .96 no
C(12) H(12) 1.01 no
C(14) H(14) .94 no
C(14) H'(14) 1.11 no
C(14) H"(14) .96 no
C(16) H(16) 1.07 no
C(16) H'(16) 1.09 no
C(16) H"(16) .97 no
C(17) H(17) 1.00 no
C(17) H'(17) 1.02 no
C(17) H"(17) 1.03 no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 198730
