<i>tert</i>-Butyl <i>N</i>-[2-(<i>N</i>-isobutyl-4-methoxybenzenesulfonamido)ethyl]carbamate
Bai, Xiao-Guang; Wang, Ju-Xian; Acta Crystallographica Section E 70 (2014) o674–; doi:10.1107/S1600536814009143

data_2239574
_publ_section_title
;
 <i>tert</i>-Butyl
 <i>N</i>-[2-(<i>N</i>-isobutyl-4-methoxybenzenesulfonamido)ethyl]carbamate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o674
_journal_paper_doi               10.1107/S1600536814009143
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C18 H30 N2 O5 S'
_chemical_formula_moiety         'C18 H30 N2 O5 S'
_chemical_formula_sum            'C18 H30 N2 O5 S'
_chemical_formula_weight         386.50
_chemical_name_systematic
;
<i>tert</i>-Butyl
<i>N</i>-[2-(<i>N</i>-isobutyl-4-methoxybenzenesulfonamido)ethyl]carbamat
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.497(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.2484(5)
_cell_length_b                   5.29088(12)
_cell_length_c                   20.1825(6)
_cell_measurement_reflns_used    5271
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.0670
_cell_measurement_theta_min      4.3830
_cell_volume                     2053.45(9)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2013)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2013)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2013)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL/PC (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4713
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Agilent Xcalibur (Atlas, Gemini ultra)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11865
_diffrn_reflns_theta_full        67.16
_diffrn_reflns_theta_max         67.16
_diffrn_reflns_theta_min         4.39
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.651
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2013)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.172
_refine_diff_density_min         -0.301
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3658
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0337
_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^)+(0.0429P)^2^+0.3785P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0818
_refine_ls_wR_factor_ref         0.0890
_reflns_number_gt                3122
_reflns_number_total             3658
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            rz5120sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2053.46(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2239574
_cod_database_fobs_code          2239574