7-Isopropyl-5-methyl-1,3,5-triazepan-2,6-dione deuterated chloroform 0.94-solvate
Aubert, Emmanuel; Lena, Gersande; Gellenoncourt, Martine; Durain, Eric; Guichard, Gilles; Didierjean, Claude; Acta Crystallographica Section E 63 (2007) o2306–o2308; doi:10.1107/S1600536807014912

data_2213544
_publ_section_title
;
 7-Isopropyl-5-methyl-1,3,5-triazepan-2,6-dione deuterated chloroform
 0.94-solvate
;
_journal_coeditor_code           SI2008
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2306
_journal_page_last               o2308
_journal_paper_doi               10.1107/S1600536807014912
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C8 H15 N3 O2, 0.94C D Cl3'
_chemical_formula_moiety         'C8 H15 N3 O2, 0.467(C D Cl3), 0.472(C D Cl3)'
_chemical_formula_sum            'C8.9385 H15 Cl2.8155 D0.9385 N3 O2'
_chemical_formula_weight         298.20
_chemical_name_systematic
;
7-Isopropyl-5-methyl-1,3,5-triazepane-2,6-dione deuterated chloroform
0.94-solvate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.8160(2)
_cell_length_b                   12.5893(3)
_cell_length_c                   18.3033(4)
_cell_measurement_reflns_used    115224
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35.9
_cell_measurement_theta_min      3.4
_cell_volume                     2722.71(10)
_computing_cell_refinement       COLLECT
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'HKL Suite (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
;
WinGX (Farrugia, 1999) and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD'
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_av_sigmaI/netI    0.0186
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            115224
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         3.4
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.63
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1235.5
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.391
_refine_ls_abs_structure_details 'Flack (1983), 3529 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         7948
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0396P)^2^+0.8038P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0727
_reflns_number_gt                7592
_reflns_number_total             7948
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            si2008.cif
_cod_data_source_block           I
_cod_database_code               2213544
_cod_database_fobs_code          2213544