#------------------------------------------------------------------------------
#$Date: 2025-08-19 08:12:48 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301798 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/02/2010200.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_2010200
loop_
_publ_author_name
'Cousson, A.'
'Nectoux, F.'
'Bachet, B.'
'Kokel, B.'
'Hubert-Habart, M.'
_publ_section_title
;
 5-Acetyl-4-methyl-2-pyrimidinylhydrazine and
 5-(1-hydrazonoethyl)-4-methyl-2-pyrimidinylhydrazine, C~7~H~10~N~4~O
 and C~7~H~12~N~6~
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1753
_journal_page_last               1756
_journal_paper_doi               10.1107/S0108270194002106
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C7 H10 N4 O'
_chemical_formula_weight         166.18
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.12(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   22.391(9)
_cell_length_b                   3.876(3)
_cell_length_c                   17.683(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      20
_cell_measurement_theta_min      18
_cell_volume                     1534.7(15)
_diffrn_measurement_device       'Philips PW1100'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3202
_diffrn_reflns_theta_max         67
_diffrn_standards_decay_%        <0.02
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.810
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.1
_refine_diff_density_min         -0.2
_refine_ls_extinction_coef       27.0(10)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_obs   1.5
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1172
_refine_ls_R_factor_obs          0.038
_refine_ls_shift/esd_max         0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.039
_reflns_number_observed          1172
_reflns_number_total             2758
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            ka1062.cif
_cod_data_source_block           ka1062_structure_1_of_2
_cod_original_cell_volume        1534(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2010200
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C(1) .31854(9) -.1830(6) .83570(10) .0325
C(2) .25308(9) -.2555(7) .84660(10) .0398
C(3) .35170(8) -.0136(5) .89760(10) .0275
C(4) .41246(9) .0897(5) .89250(10) .0270
C(5) .45048(9) .0313(6) .82420(10) .0365
C(6) .40629(9) .3088(6) 1.01320(10) .0298
C(7) .32392(9) .0590(6) .96570(10) .0317
N(3) .43879(7) .2502(5) .94972(9) .0295
N(4) .43475(8) .4759(6) 1.06836(9) .0366
N(5) .40831(9) .5722(6) 1.13750(10) .0449
N(6) .34892(7) .2158(5) 1.02451(9) .0338
O(1) .34194(7) -.2608(5) .77594(9) .0496
H(4) .4765 .5600 1.0602 .070(3)
H(7) .2797 -.0167 .9736 .070(3)
H(21) .2456 -.4125 .8909 .070(3)
H(22) .2351 -.3608 .8013 .070(3)
H(23) .2290 -.0500 .8595 .070(3)
H(51) .4308 .1408 .7770 .070(3)
H(52) .4908 .1383 .8304 .070(3)
H(53) .4508 -.2158 .8109 .070(3)
H(511) .3963 .3717 1.1654 .070(3)
H(512) .3674 .6625 1.1270 .070(3)
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(3) C(1) C(2) 118.5(2) yes
O(1) C(1) C(2) 119.0(2) yes
O(1) C(1) C(3) 122.4(2) yes
C(4) C(3) C(1) 124.0(2) yes
C(7) C(3) C(1) 120.6(2) yes
C(7) C(3) C(4) 115.4(2) yes
C(5) C(4) C(3) 123.7(2) yes
N(3) C(4) C(3) 120.6(2) yes
N(3) C(4) C(5) 115.7(2) yes
N(4) C(6) N(3) 115.5(2) yes
N(6) C(6) N(3) 126.2(2) yes
N(6) C(6) N(4) 118.4(2) yes
N(6) C(7) C(3) 125.8(2) yes
C(6) N(3) C(4) 118.1(2) yes
N(5) N(4) C(6) 124.2(2) yes
C(7) N(6) C(6) 114.0(2) yes
H(21) C(2) C(1) 112.1(2) no
H(22) C(2) C(1) 111.7(2) no
H(22) C(2) H(21) 108.3(2) no
H(23) C(2) C(1) 114.2(2) no
H(23) C(2) H(21) 102.4(2) no
H(23) C(2) H(22) 107.5(2) no
H(51) C(5) C(4) 110.4(2) no
H(52) C(5) C(4) 111.4(2) no
H(52) C(5) H(51) 107.5(2) no
H(53) C(5) C(4) 110.1(2) no
H(53) C(5) H(51) 102.1(2) no
H(53) C(5) H(52) 114.9(2) no
H(7) C(7) C(3) 119.1(2) no
H(7) C(7) N(6) 115.1(2) no
H(4) N(4) C(6) 119.9(2) no
H(4) N(4) N(5) 115.7(2) no
H(511) N(5) N(4) 110.5(2) no
H(512) N(5) N(4) 108.5(2) no
H(512) N(5) H(511) 96.9(2) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C(2) H(21) 1.007(2) no
C(2) H(22) 0.985(2) no
C(2) H(23) 0.988(2) no
C(5) H(51) 1.034(2) no
C(5) H(52) 1.000(2) no
C(5) H(53) 0.986(2) no
C(7) H(7) 1.042(2) no
N(4) H(4) 1.001(2) no
N(5) H(511) 0.959(2) no
N(5) H(512) 0.999(2) no
C(1) C(2) 1.505(3) yes
C(1) C(3) 1.475(3) yes
C(1) O(1) 1.219(2) yes
C(3) C(4) 1.421(3) yes
C(3) C(7) 1.387(3) yes
C(4) C(5) 1.497(3) yes
C(4) N(3) 1.325(2) yes
C(6) N(3) 1.358(2) yes
C(6) N(4) 1.332(3) yes
C(6) N(6) 1.350(2) yes
C(7) N(6) 1.327(3) yes
N(4) N(5) 1.410(2) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 341594
