Substituted clonidine derivatives. III. 3,5-Dichloro-4-(imidazolidin-2-ylideneamino)benzyl alcohol and 3,5-dichloro-4-(1,3-diisobutyrylimidazolidin-2-ylideneamino)benzyl isobutyrate
E. M. Elssfah; K. Chinnakali; H.-K. Fun; I. W. Mathison; E. K. Gan; M. Zubaid; T. W. Sam; K. S. Khoo; Acta Crystallographica Section C 55 (1999) IUC9900086–; doi:10.1107/S0108270199098984

data_2008842
_publ_section_title
;
 Substituted clonidine derivatives. III.
 3,5-Dichloro-4-(imidazolidin-2-ylideneamino)benzyl alcohol and
 3,5-dichloro-4-(1,3-diisobutyrylimidazolidin-2-ylideneamino)benzyl
 isobutyrate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900086
_journal_paper_doi               10.1107/S0108270199098984
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C22 H29 Cl2 N3 O4'
_chemical_formula_weight         470.38
_chemical_name_systematic
2-(4-isobutyryloxymethyl-2,6-dichlorophenylimino)-1,3-diisobutyrylimidazolidine
_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                 101.4030(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.02440(10)
_cell_length_b                   21.81280(10)
_cell_length_c                   9.56630(10)
_cell_measurement_reflns_used    6527
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.10
_cell_measurement_theta_min      2.86
_cell_volume                     2459.58(4)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material
'SHELXTL (Sheldrick, 1997) and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       '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     0.71073
_diffrn_reflns_av_R_equivalents  0.065
_diffrn_reflns_av_sigmaI/netI    0.076
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            15713
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    0.295
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   'empirical using SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.97
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         5602
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.98
_refine_ls_R_factor_all          0.126
_refine_ls_R_factor_gt           0.075
_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^)+(0.1382P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.233
_reflns_number_gt                3137
_reflns_number_total             5602
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qb0093.cif
_cod_data_source_block           al12m
_cod_original_cell_volume        2459.58(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2008842