Crystal Structure of <i>N</i>,<i>N</i>&prime;-Bis(5-octyloxytropon-2-yl)piperazine
KUBO, Kanji; YAMAMOTO, Emi; MATSUMOTO, Taisuke; MORI, Akira; X-ray Structure Analysis Online 31 (2015) 43–; doi:10.2116/xraystruct.31.43

data_1551638
_publ_section_title
;
 Crystal Structure of
 &lt;i&gt;N&lt;/i&gt;,&lt;i&gt;N&lt;/i&gt;&amp;prime;-Bis(5-octyloxytropon-2-yl)piperazine
;
_journal_issue                   0
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              43
_journal_paper_doi               10.2116/xraystruct.31.43
_journal_volume                  31
_journal_year                    2015
_chemical_formula_moiety         'C34 H50 N2 O4'
_chemical_formula_sum            'C34 H50 N2 O4'
_chemical_formula_weight         550.78
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.643(19)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   31.61(2)
_cell_length_b                   7.686(5)
_cell_length_c                   12.807(8)
_cell_measurement_reflns_used    6277
_cell_measurement_temperature    123
_cell_measurement_theta_max      30.66
_cell_measurement_theta_min      2.60
_cell_volume                     3084(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 14.222
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11736
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1200.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.250
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3511
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0826
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0952P)^2^+3.7490P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2148
_reflns_number_gt                2828
_reflns_number_total             3511
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            31_43_1.txt
_cod_data_source_block           1
_cod_original_cell_volume        3084(4)
_cod_database_code               1551638