Synthesis and Molecular Structure of tert-Butyl 4-(2-tert-butoxy-2-oxoethyl)piperazine-1-carboxylate
Mamat, Constantin; Flemming, Anke; Köckerling, Martin; Crystals 2 (2012) 90–95; doi:10.3390/cryst2010090

data_1508374
_publ_contact_author_address
;
Universit\"at Rostock
Institut f\"ur Chemie
Anorganische Festk\"orperchemie
Albert-Einstein-Str. 3a
D-18059 Rostock
Germany
;
_publ_contact_author_email       Martin.Koeckerling@uni-rostock.de
_publ_contact_author_fax         '++49 381 6382'
_publ_contact_author_phone       '++49 381 6390'
_publ_section_title
;
 Synthesis and Molecular Structure of tert-Butyl
 4-(2-tert-butoxy-2-oxoethyl)piperazine-1-carboxylate
;
_journal_issue                   1
_journal_name_full               Crystals
_journal_page_first              90
_journal_page_last               95
_journal_paper_doi               10.3390/cryst2010090
_journal_volume                  2
_journal_year                    2012
_chemical_formula_moiety         'C15 H28 N2 O4'
_chemical_formula_sum            'C15 H28 N2 O4'
_chemical_formula_weight         300.39
_chemical_melting_point          375
_chemical_name_systematic
;
tert-Butyl 4-(2-tert-butoxy-2-oxoethyl)piperizine-1-carboxylate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'ct.exe (M. K\"ockerling, 1996)'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.948(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4007(2)
_cell_length_b                   16.4716(4)
_cell_length_c                   12.4876(3)
_cell_measurement_reflns_used    9141
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      34.34
_cell_measurement_theta_min      2.43
_cell_volume                     1727.71(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0164
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            52521
_diffrn_reflns_theta_full        34.38
_diffrn_reflns_theta_max         34.38
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.9683
_exptl_absorpt_correction_T_min  0.9495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker-Nonius SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.39
_refine_diff_density_max         0.971
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         7089
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0629
_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^)+(0.1022P)^2^+0.7114P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1791
_refine_ls_wR_factor_ref         0.1969
_reflns_number_gt                5512
_reflns_number_total             7089
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file
C15H28N2O4_crystals-02-00090-s001_P21_c_DC118.cif
_cod_data_source_block           CM016_chateigner_1508374
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1508374