Di-<i>n</i>-propyl 4,4'-dihydroxy-3,3'-{[(3a<i>RS</i>,7a<i>RS</i>)-2,3,3a,4,5,6,7,7a-octahydro-1<i>H</i>-benzimidazole-1,3-diyl]bis(methylene)}dibenzoate
Rivera, Augusto; Quiroga, Diego; Ríos-Motta, Jaime; Fejfarová, Karla; Dušek, Michal; Acta Crystallographica Section E 67 (2011) o2627–o2628; doi:10.1107/S1600536811036385

data_2232009
_publ_section_title
;
 Di-<i>n</i>-propyl
 4,4'-dihydroxy-3,3'-{[(3a<i>RS</i>,7a<i>RS</i>)-2,3,3a,4,5,6,7,7a-octahydro-1<i>H</i>-benzimidazole-1,3-diyl]bis(methylene)}dibenzoate
;
_journal_coeditor_code           NK2109
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2627
_journal_page_last               o2628
_journal_paper_doi               10.1107/S1600536811036385
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C29 H38 N2 O6'
_chemical_formula_moiety         'C29 H38 N2 O6'
_chemical_formula_sum            'C29 H38 N2 O6'
_chemical_formula_weight         510.6
_chemical_name_systematic
;
Di-<i>n</i>-propyl
4,4'-dihydroxy-3,3'-{[(3a<i>RS</i>,7a<i>RS</i>)-2,3,3a,4,5,6,7,7a-octahydro
-1<i>H</i>-benzimidazole-1,3-diyl]bis(methylene)}dibenzoate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.353(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.8047(4)
_cell_length_b                   8.7762(3)
_cell_length_c                   19.0108(6)
_cell_measurement_reflns_used    6637
_cell_measurement_temperature    120
_cell_measurement_theta_max      67.12
_cell_measurement_theta_min      3.45
_cell_volume                     2620.70(14)
_computing_cell_refinement       'CrysAlisPro (Agilent, 2010)'
_computing_data_collection
;
CrysAlisPro (Agilent, 2010)
;
_computing_data_reduction        'CrysAlisPro (Agilent, 2010)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material
'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>,  2006)'
_computing_structure_refinement
'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>,  2006)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>, 2003)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Agilent Gemini A Ultra'
_diffrn_measurement_method
'Rotation method data acquisition using \w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0207
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18471
_diffrn_reflns_reduction_process
;
Integration of the CCD images was done by program CrysAlisPro
(Agilent Technologies, 2010). The same program was used for indexing of the
crystal shape and absorption correction.
;
_diffrn_reflns_theta_full        67.2
_diffrn_reflns_theta_max         67.2
_diffrn_reflns_theta_min         4.68
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Agilent, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.2938
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.425
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.095
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.17
_refine_ls_extinction_coef       11E2(3)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.57
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    73
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2339
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.0097
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0016I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1049
_reflns_number_gt                1855
_reflns_number_total             2339
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            nk2109.cif
_cod_data_source_block           I
_cod_database_code               2232009
_cod_database_fobs_code          2232009