#------------------------------------------------------------------------------
#$Date: 2016-02-19 15:29:56 +0100 (vie 19 de feb de 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/35/2003551.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_2003551
loop_
_publ_author_name
'Kettmann, V.'
'Svetlík, J.'
'Schantl, J. G.'
_publ_section_title
;
 4,5-Dihydro-5,5-dimethyl-3H-1,2,4-triazol-3-one 1-Oxide
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1133
_journal_page_last               1135
_journal_paper_doi               10.1107/S0108270194011947
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C4 H7 N3 O2'
_chemical_formula_sum            'C4 H7 N3 O2'
_chemical_formula_weight         129.1
_space_group_IT_number           14
_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                 94.39(5)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   6.003(5)
_cell_length_b                   8.301(6)
_cell_length_c                   11.432(10)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293
_cell_measurement_theta_max      18
_cell_measurement_theta_min      5
_cell_volume                     568.0(8)
_diffrn_measurement_device       'Syntex P2₁'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1467
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        4
_diffrn_standards_interval_time  100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.12
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.51
_exptl_crystal_density_meas      1.80(1)
_exptl_crystal_density_method    'flotation in bromoform/cyclohexane'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.23
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     128
_refine_ls_number_reflns         789
_refine_ls_R_factor_obs          0.062
_refine_ls_shift/esd_max         0.17
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      ' unit if F~o~<18 and 18/F~o~ if F~o~>=18'
_refine_ls_wR_factor_obs         0.074
_reflns_number_observed          789
_reflns_number_total             1336
_reflns_observed_criterion       I>=2\s(I)
_cod_data_source_file            ha1112.cif
_cod_data_source_block           ha1112a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2003551
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-x,-y,-z
-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
N(1) .8394(4) .2834(3) .2479(2) 3.04(5)
O(1) .9375(4) .2026(3) .3209(2) 4.44(6)
N(2) .7165(4) .4024(3) .2684(2) 3.39(6)
C(3) .6343(4) .4593(3) .1583(2) 3.27(7)
O(3) .5077(4) .5703(3) .1487(2) 4.39(6)
N(4) .7167(4) .3728(3) .0753(2) 3.67(6)
C(5) .8578(5) .2493(3) .1207(2) 3.20(7)
C(51) .7702(5) .0843(3) .0924(3) 3.80(8)
C(52) 1.0926(6) .2746(4) .0980(3) 4.19(9)
H(N1) .5918(59) .3897(46) -.0369(33) 4.6(9)
H1(C51) .6073(42) .0610(32) .1134(23) 1.0(6)
H2(C51) .7129(46) .0748(33) -.0038(25) 1.5(6)
H3(C51) .8843(58) .0137(43) .1282(22) 3.9(9)
H1(C52) 1.0692(39) .2634(31) .0123(22) .4(5)
H2(C52) 1.1836(45) .2066(34) .1340(25) 1.6(6)
H3(C52) 1.2059(67) .3814(51) .1487(38) 5.6(11)
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
O(1) N(1) N(2) 125.1(2) yes
O(1) N(1) C(5) 120.4(2) yes
N(2) N(1) C(5) 114.5(2) yes
N(1) N(2) C(3) 105.5(2) yes
N(2) C(3) O(3) 121.4(3) yes
N(2) C(3) N(4) 109.7(2) yes
O(3) C(3) N(4) 128.9(3) yes
C(3) N(4) C(5) 112.5(2) yes
N(4) C(5) N(1) 97.7(2) yes
N(1) C(5) C(51) 109.5(2) yes
N(1) C(5) C(52) 106.8(2) yes
N(4) C(5) C(51) 113.4(2) yes
N(4) C(5) C(52) 113.0(2) yes
C(51) C(5) C(52) 114.8(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
N(1) N(2) 1.265(3) yes
N(1) O(1) 1.190(3) yes
N(2) C(3) 1.399(4) yes
C(3) O(3) 1.194(3) yes
C(3) N(4) 1.316(4) yes
N(4) C(5) 1.404(4) yes
C(5) N(1) 1.494(3) yes
C(5) C(51) 1.493(4) yes
C(5) C(52) 1.468(4) yes
