Bis{4-[(1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}methane
Kavitha, Channappa N.; Jasinski, Jerry P.; Anderson, Brian J.; Yathirajan, H. S.; Kaur, Manpreet; Acta Crystallographica Section E 69 (2013) o1669–; doi:10.1107/S1600536813028109

data_2238720
_publ_section_title
;
 Bis{4-[(1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}methane
;
_journal_coeditor_code           FJ2646
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1669
_journal_paper_doi               10.1107/S1600536813028109
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C25 H32 N4 O4'
_chemical_formula_moiety         'C25 H32 N4 O4'
_chemical_formula_sum            'C25 H32 N4 O4'
_chemical_formula_weight         452.55
_chemical_name_common
;
Bis-[1-(benzo[1,3]dioxol-5-yl-methyl)piperazinyl]methane
;
_chemical_name_systematic
;
Bis{4-[(1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}methane
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P -2ac -2n'
_space_group_name_H-M_alt        'P n 21 a'
_symmetry_space_group_name_Hall  'P -2ac -2n'
_symmetry_space_group_name_H-M   'P n 21 a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   38.8025(10)
_cell_length_b                   9.7675(2)
_cell_length_c                   6.09571(13)
_cell_measurement_reflns_used    5154
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.4095
_cell_measurement_theta_min      4.5232
_cell_volume                     2310.29(9)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis RED (Agilent, 2012)'
_computing_molecular_graphics    'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXL2012 (Sheldrick, 2008)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Agilent Xcalibur (Eos, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            13559
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.561
_diffrn_reflns_theta_min         4.558
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83569
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO and CrysAlis RED; Agilent, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_description       irregular
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.165
_refine_ls_abs_structure_details
;
Flack parameter determined using 1513 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons & Flack, 2004)
;
_refine_ls_abs_structure_Flack   -0.03(15)
_refine_ls_extinction_coef       0.0016(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL2012 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4199
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0485P)^2^+0.6698P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1077
_reflns_number_gt                3869
_reflns_number_total             4199
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2646.cif
_cod_data_source_block           I
_cod_original_cell_volume        2310.29(10)
_cod_database_code               2238720
_shelx_hkl_checksum              82941
_shelx_res_checksum              93776