5-(3,4-Dimethoxybenzyl)-7-isopropyl-1,3,5-triazepane-2,6-dione acetonitrile solvate refined using a multipolar atom model
Ejsmont, Krzysztof; Boeglin, Joel; Didierjean, Claude; Guichard, Gilles; Jelsch, Christian; Acta Crystallographica Section C 66 (2010) o292–o294; doi:10.1107/S0108270110016331

data_2017670
_publ_section_title
;
 5-(3,4-Dimethoxybenzyl)-7-isopropyl-1,3,5-triazepane-2,6-dione
 acetonitrile solvate refined using a multipolar atom model
;
_journal_coeditor_code           GD3337
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o292
_journal_page_last               o294
_journal_paper_doi               10.1107/S0108270110016331
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C16 H23 N3 O4 , C2 H3 N'
_chemical_formula_moiety         'C16 H23 N3 O4 , C2 H3 N'
_chemical_formula_sum            'C18 H26 N4 O4'
_chemical_formula_weight         362.408
_chemical_name_systematic
;
5-(3,4-Dimethoxybenzyl)-7-isopropyl-1,3,5-triazepane-2,6-dione acetonitrile
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
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.0090(2)
_cell_length_b                   10.5040(3)
_cell_length_c                   25.5620(9)
_cell_measurement_reflns_used    3551
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.57
_cell_measurement_theta_min      3.01
_cell_volume                     1881.94(10)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
MoPro (Guillot <i>et al.</i>,  2001; Jelsch <i>et al.</i>,
2005)
;
_computing_structure_refinement
;
MoPro (Guillot <i>et al.</i>,  2001; Jelsch <i>et al.</i>,
2005)
;
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4508
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_device       '4-circle kappa geometry goniometer'
_diffrn_measurement_device_type  'Oxford Xcalibur'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.013
_diffrn_reflns_av_sigmaI/netI    0.04819
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6144
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.57
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.053564
_refine_diff_density_min         -0.042279
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.651
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3421
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.000
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0253
_refine_ls_wR_factor_ref         0.0266
_reflns_number_gt                2881
_reflns_number_total             3421
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3337.cif
_cod_data_source_block           I
_cod_original_cell_volume        1881.90(10)
_cod_database_code               2017670
_cod_database_fobs_code          2017670