#------------------------------------------------------------------------------
#$Date: 2015-01-27 19:58:39 +0000 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/04/2010446.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_2010446
loop_
_publ_author_name
'Kokila, M. K.'
'Puttaraja, ?'
'Kulkarni, M. V.'
'Thampi, S.'
_publ_section_title
;
 4-Amino-<i>N</i>-(2-pyrimidinyl)benzenesulfonamide
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              333
_journal_page_last               336
_journal_paper_doi               10.1107/S0108270193014180
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C10 H10 N4 O2 S'
_chemical_formula_weight         250.28
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 114.563(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   13.613(5)
_cell_length_b                   5.919(9)
_cell_length_c                   14.988(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    300
_cell_measurement_theta_max      25
_cell_measurement_theta_min      20
_cell_volume                     1098.4(17)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3698
_diffrn_reflns_theta_max         65
_diffrn_standards_decay_%        ' no specific variation'
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.56
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_meas      1.509
_exptl_crystal_density_method    'flotation in KI soluiton'
_exptl_crystal_description       Needle
_exptl_crystal_size_max          1.1
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.600
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.78
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     194
_refine_ls_number_reflns         1686
_refine_ls_R_factor_obs          0.064
_refine_ls_shift/esd_max         0.349
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'w = 1/\s^2^(F)'
_refine_ls_wR_factor_obs         0.086
_reflns_number_observed          1686
_reflns_number_total             3698
_reflns_observed_criterion       I>=2.5(I)
_[local]_cod_data_source_file    cr1071.cif
_[local]_cod_data_source_block   cr1071_structure_1_of_1
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_[local]_cod_chemical_formula_sum_orig 'C10 H10 N4 O2 S1'
_cod_original_cell_volume        1098.3(4)
_cod_database_code               2010446
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
S(1) 0.0290(7) 0.0412(8) 0.0347(7) 0.0003(7) 0.0146(6) 0.0036(7)
N(1) 0.050(3) 0.058(4) 0.044(3) 0.005(3) 0.026(3) -0.004(3)
N(2) 0.035(3) 0.039(3) 0.048(3) -0.004(2) 0.020(2) 0.009(3)
N(3) 0.031(2) 0.039(3) 0.037(3) -0.00(2) 0.017(2) 0.002(2)
N(4) 0.042(3) 0.043(3) 0.048(3) -0.004(3) 0.024(2) 0.008(3)
O(1) 0.051(3) 0.050(3) 0.049(3) -0.007(2) 0.026(2) -0.014(2)
O(2) 0.047(3) 0.063(3) 0.045(2) 0.009(2) 0.021(2) 0.022(2)
C(1) 0.027(3) 0.033(3) 0.038(3) 0.003(2) 0.017(2) 0.004(3)
C(2) 0.052(4) 0.030(3) 0.057(4) -0.009(3) 0.033(3) -0.003(3)
C(3) 0.049(4) 0.040(4) 0.058(4) -0.007(3) 0.035(3) -0.002(3)
C(4) 0.030(3) 0.045(4) 0.036(3) 0.010(3) 0.012(2) 0.005(3)
C(5) 0.044(3) 0.033(3) 0.045(3) 0.001(3) 0.017(3) -0.003(3)
C(6) 0.048(4) 0.033(3) 0.050(4) -0.008(3) 0.025(3) 0.000(3)
C(7) 0.034(3) 0.035(3) 0.034(3) -0.004(3) 0.017(3) -0.003(3)
C(8) 0.034(3) 0.045(4) 0.043(3) 0.003(3) 0.016(3) 0.000(3)
C(9) 0.049(4) 0.042(4) 0.045(4) 0.003(3) 0.016(3) 0.007(3)
C(10) 0.056(4) 0.040(4) 0.047(4) -0.005(3) 0.024(3) 0.007(3)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S(1) .26480(10) .1331(3) .55800(10)
N(1) .4350(4) -.1176(10) .2681(4)
N(2) .1328(4) .1130(9) .5008(4)
N(3) -.0402(4) .2422(9) .4202(3)
N(4) .1050(4) .4208(9) .3968(4)
O(1) .2938(3) .3625(8) .5877(3)
O(2) .2898(3) -.0407(9) .6314(3)
C(1) .3139(4) .0589(10) .4720(4)
C(2) .3746(5) .2154(11) .4471(5)
C(3) .4141(5) .1554(11) .3785(5)
C(4) .3945(4) -.0567(11) .3357(4)
C(5) .3360(5) -.2133(11) .3635(4)
C(6) .2962(5) -.1572(11) .4319(5)
C(7) .0636(4) .2661(10) .4365(4)
C(8) -.1094(5) .3926(11) .3596(4)
C(9) -.0762(5) .5614(12) .3154(5)
C(10) .0319(5) .5661(11) .3365(5)
H(N1A) .449(6) .006(14) .239(6)
H(N1B) .400(5) -.241(13) .219(5)
H(N2) .119(6) .014(13) .522(5)
H(2) .398(6) .370(13) .486(5)
H(3) .474(5) .261(12) .369(5)
H(5) .314(5) -.364(11) .323(4)
H(6) .236(5) -.253(13) .438(5)
H(8) -.186(4) .377(10) .345(4)
H(9) -.131(6) .659(13) .270(5)
H(10) .070(6) .687(13) .313(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
N(2) S(1) O(1) 109.4(3) yes
N(2) S(1) C(1) 105.6(3) yes
N(1) C(4) C(5) 119.7(6) yes
C(3) C(4) C(5) 119.2(5) yes
C(4) C(5) C(6) 120.7(6) yes
C(1) C(6) C(5) 119.3(5) yes
N(2) C(7) N(4) 118.2(5) yes
N(3) C(7) N(4) 126.8(5) yes
C(7) N(3) C(8) 116.5(5) yes
C(8) C(9) C(10) 116.1(6) yes
S(1) C(1) C(6) 120.2(4) yes
N(4) C(10) C(9) 124.6(6) yes
C(2) C(3) C(4) 121.0(6) yes
N(2) S(1) O(2) 101.9(3) yes
N(1) C(4) C(3) 121.1(6) yes
O(1) S(1) O(2) 119.5(3) yes
O(1) S(1) C(1) 109.2(3) yes
O(2) S(1) C(1) 110.1(3) yes
N(2) C(7) N(3) 115.0(5) yes
S(1) N(2) C(7) 126.9(4) yes
N(3) C(8) C(9) 122.0(5) yes
C(7) N(4) C(10) 114.0(5) yes
S(1) C(1) C(2) 119.0(5) yes
C(2) C(1) C(6) 120.8(5) yes
C(1) C(2) C(3) 119.0(6) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S(1) N(2) 1.643(5) yes
S(1) O(1) 1.432(5) yes
S(1) O(2) 1.440(5) yes
C(3) C(4) 1.385(9) yes
C(4) C(5) 1.395(9) yes
N(2) C(7) 1.372(8) yes
N(3) C(7) 1.338(7) yes
C(9) C(10) 1.370(9) yes
N(4) C(10) 1.342(8) yes
C(1) C(6) 1.391(9) yes
C(2) C(3) 1.391(8) yes
S(1) C(1) 1.736(5) yes
N(1) C(4) 1.386(8) yes
C(5) C(6) 1.385(9) yes
C(8) C(9) 1.375(9) yes
N(3) C(8) 1.339(8) yes
N(4) C(7) 1.337(7) yes
C(1) C(2) 1.392(8) yes