5-(1-Acetamido-3-methylbutyl)-5-methylimidazolidine-2,4-dione monohydrate
SethuSankar, K.; Thennarasu, S.; Velmurugan, D.; Shanmuga Sundara Raj, S.; Fun, H.-K.; Perumal, P.T.; Acta Crystallographica Section E 57 (2001) o377–o379; doi:10.1107/S1600536801004561

data_2200190
_publ_section_title
;
 5-(1-Acetamido-3-methylbutyl)-5-methylimidazolidine-2,4-dione
 monohydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o377
_journal_page_last               o379
_journal_paper_doi               10.1107/S1600536801004561
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C11 H19 N3 O3, H2 O1'
_chemical_formula_moiety         'C11 H19 N3 O3, H2 O1'
_chemical_formula_sum            'C11 H21 N3 O4'
_chemical_formula_weight         259.31
_chemical_name_systematic
;
5-(1-Acetamido-3-methyl)butyl-5methyl-2,4-imidazolidinedione
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.64
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.27700(10)
_cell_length_b                   19.7080(4)
_cell_length_c                   11.93990(10)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      1.45
_cell_volume                     1446.67(4)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1997)'
_computing_publication_material  'SHELX97 and PARST (Nardelli, 1983, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0626
_diffrn_reflns_av_sigmaI/netI    .0686
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10168
_diffrn_reflns_theta_full        28.15
_diffrn_reflns_theta_max         28.15
_diffrn_reflns_theta_min         3.31
_exptl_absorpt_coefficient_mu    .091
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .26
_refine_diff_density_max         .340
_refine_diff_density_min         -.355
_refine_ls_extinction_coef       .006(4)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   .941
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         3536
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .941
_refine_ls_R_factor_all          .0815
_refine_ls_R_factor_gt           .0572
_refine_ls_shift/su_max          .065
_refine_ls_shift/su_mean         .002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1662
_reflns_number_gt                2418
_reflns_number_total             3536
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6053.cif
_cod_data_source_block           org3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P = (Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.1000P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2200190