2-Amino-1-methyl-1<i>H</i>-imidazol-4(5<i>H</i>)-one dimethyl sulfoxide monosolvate
Tutughamiarso, Maya; Bolte, Michael; Acta Crystallographica Section E 66 (2010) o2714–; doi:10.1107/S1600536810038997

data_2227296
_publ_section_title
;
 2-Amino-1-methyl-1<i>H</i>-imidazol-4(5<i>H</i>)-one dimethyl
 sulfoxide monosolvate
;
_journal_coeditor_code           BX2310
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2714
_journal_paper_doi               10.1107/S1600536810038997
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C4 H7 N3 O, C2 H6 O S'
_chemical_formula_moiety         'C4 H7 N3 O, C2 H6 O S'
_chemical_formula_sum            'C6 H13 N3 O2 S'
_chemical_formula_weight         191.25
_chemical_name_common
;
creatinine dimethyl sulfoxide monosolvate
;
_chemical_name_systematic
;
2-Amino-1-methyl-1<i>H</i>-imidazol-4(5<i>H</i>)-one dimethyl sulfoxide
monosolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.861(18)
_cell_angle_beta                 83.763(16)
_cell_angle_gamma                79.694(13)
_cell_formula_units_Z            2
_cell_length_a                   5.8997(10)
_cell_length_b                   7.3018(13)
_cell_length_c                   11.276(2)
_cell_measurement_reflns_used    131
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.55
_cell_measurement_theta_min      1.87
_cell_volume                     462.36(15)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2008) and XP (Sheldrick, 2008)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_device_type  'Siemens SMART 1K CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8161
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.55
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.317
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             204
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.324
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         2997
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0417P)^2^+0.1660P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0822
_reflns_number_gt                2597
_reflns_number_total             2997
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bx2310.cif
_cod_data_source_block           I
_cod_original_cell_volume        462.36(14)
_cod_database_code               2227296
_cod_database_fobs_code          2227296