#------------------------------------------------------------------------------
#$Date: 2025-08-19 01:52:38 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301791 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/20/2002096.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_2002096
loop_
_publ_author_name
'Rodier, N.'
'Robert, J.-M.'
'Robert-Piessard, S.'
'Le Baut, G.'
_publ_section_title
;
 N-(4,6-Diméthylpyrid-2-yl)-2-(3-nitrophényl)acétamide
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              154
_journal_page_last               156
_journal_paper_doi               10.1107/S010827019200859X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C15 H15 N3 O3'
_chemical_formula_weight         285.3
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 102.52(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5940(10)
_cell_length_b                   19.173(2)
_cell_length_c                   9.340(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.83
_cell_measurement_theta_min      13.95
_cell_volume                     1502.4(5)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2016
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.705
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Incolore
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_description       Parallélépipède
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.15(4)
_refine_diff_density_min         -0.15(4)
_refine_ls_extinction_coef       g=2.0(3)x10^-6^
_refine_ls_extinction_method     'Stout & Jensen (1968)'
_refine_ls_goodness_of_fit_obs   1.55
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     236
_refine_ls_number_reflns         1325
_refine_ls_R_factor_obs          0.045
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.050
_reflns_number_observed          1325
_reflns_number_total             2016
_reflns_observed_criterion       I>=2\s(I)
_cod_data_source_file            pa1009.cif
_cod_data_source_block           pa1009_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1502.4(9)
_cod_database_code               2002096
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N(1) .5980(3) .10060(10) .1870(2)
C(2) .6022(3) .1320(2) .0606(3)
C(3) .6631(3) .1023(2) -.0495(3)
C(4) .7233(4) .0349(2) -.0280(4)
C(5) .7192(4) .0017(2) .1019(4)
C(6) .6563(4) .0355(2) .2061(4)
N(7) .5431(3) .20110(10) .0563(2)
C(8) .5050(3) .2440(2) -.0595(3)
C(9) .4525(3) .31660(10) -.0284(3)
C(10) .2725(3) .32190(10) -.0555(3)
C(11) .1977(3) .3258(2) .0602(3)
C(12) .0333(4) .3313(2) .0333(4)
C(13) -.0592(4) .3325(2) -.1066(4)
C(14) .0151(4) .3296(2) -.2221(4)
C(15) .1813(4) .3241(2) -.1990(4)
C(16) .7914(5) -.0001(2) -.1459(5)
C(17) .6533(6) .0029(2) .3526(4)
O(18) .5100(2) .22610(10) -.1849(2)
N(19) -.0431(3) .3379(2) .1580(4)
O(20) .0402(3) .3472(2) .2796(3)
O(21) -.1877(3) .3339(2) .1350(3)
H(3) .667(4) .126(2) -.142(3)
H(5) .766(4) -.048(2) .123(4)
H(7) .524(4) .222(2) .148(3)
H(9) .493(4) .350(2) -.096(3)
H'(9) .494(4) .327(2) .073(3)
H(11) .252(4) .327(2) .163(4)
H(13) -.184(5) .332(2) -.107(4)
H(14) -.042(5) .330(2) -.320(4)
H(15) .238(4) .324(2) -.276(4)
H(16) .847(5) .028(2) -.196(5)
H'(16) .864(5) -.036(3) -.096(4)
H"(16) .731(5) -.031(2) -.190(5)
H(17) .582(5) .026(2) .399(5)
H'(17) .603(5) -.039(2) .340(5)
H"(17) .753(5) -.013(2) .390(5)
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) C(6) 117.1(3) yes
N(1) C(2) C(3) 124.4(3) yes
N(1) C(2) N(7) 111.6(2) yes
C(3) C(2) N(7) 123.9(3) yes
C(2) C(3) C(4) 117.8(3) yes
C(3) C(4) C(5) 118.5(3) yes
C(3) C(4) C(16) 119.8(3) yes
C(5) C(4) C(16) 121.7(3) yes
C(4) C(5) C(16) 119.7(3) yes
N(1) C(6) C(5) 122.6(3) yes
N(1) C(6) C(17) 115.2(3) yes
C(5) C(6) C(17) 122.2(3) yes
C(2) N(7) C(8) 128.3(2) yes
N(7) C(8) C(9) 116.2(2) yes
N(7) C(8) O(18) 122.9(3) yes
C(9) C(8) O(18) 120.9(2) yes
C(8) C(9) C(10) 111.5(2) yes
C(9) C(10) C(11) 120.4(2) yes
C(9) C(10) C(15) 120.1(3) yes
C(11) C(10) C(15) 119.4(3) yes
C(10) C(11) C(12) 119.6(3) yes
C(11) C(12) C(13) 122.1(3) yes
C(11) C(12) N(19) 118.6(3) yes
C(13) C(12) N(19) 119.3(3) yes
C(12) C(13) C(14) 118.4(3) yes
C(13) C(14) C(15) 121.1(3) yes
C(10) C(15) C(14) 119.4(3) yes
C(12) N(19) O(20) 118.8(3) yes
C(12) N(19) O(21) 118.2(3) yes
O(20) N(19) O(21) 123.0(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) 1.333(4) yes
N(1) C(6) 1.342(4) yes
C(2) C(3) 1.375(4) yes
C(2) N(7) 1.416(4) yes
C(3) C(4) 1.391(4) yes
C(4) C(5) 1.377(5) yes
C(4) C(16) 1.512(6) yes
C(5) C(6) 1.374(5) yes
C(6) C(17) 1.510(5) yes
N(7) C(8) 1.341(3) yes
C(8) C(9) 1.511(4) yes
C(8) O(18) 1.231(3) yes
C(9) C(10) 1.515(4) yes
C(10) C(11) 1.375(5) yes
C(10) C(15) 1.399(4) yes
C(11) C(12) 1.384(4) yes
C(12) C(13) 1.375(5) yes
C(12) N(19) 1.461(5) yes
C(13) C(14) 1.369(6) yes
C(14) C(15) 1.401(5) yes
N(19) O(20) 1.217(4) yes
N(19) O(21) 1.217(4) yes
C(3) H(3) 0.99(3) yes
C(5) H(5) 1.04(4) yes
N(7) H(7) 0.99(3) yes
C(9) H(9) 1.02(3) yes
C(9) H'(9) 0.96(3) yes
C(11) H(11) 0.97(3) yes
C(13) H(13) 1.07(4) yes
C(14) H(14) 0.94(4) yes
C(15) H(15) 0.96(4) yes
C(16) H(16) 0.91(5) yes
C(16) H'(16) 0.98(4) yes
C(16) H"(16) 0.84(4) yes
C(17) H(17) 0.94(5) yes
C(17) H'(17) 0.90(5) yes
C(17) H"(17) 0.91(4) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 10265941
