<i>tert</i>-Butyl <i>N</i>-[6-(<i>N</i>,<i>N</i>-dipropylcarbamoyl)-1,3-benzothiazol-2-yl]carbamate
Fang, Xin; Lei, Can; Yu, Hai-Yang; Huang, Ming-Dong; Wang, Jun-Dong; Acta Crystallographica Section E 66 (2010) o1239–o1240; doi:10.1107/S160053681001528X

data_2225988
_publ_section_title
;
 <i>tert</i>-Butyl
 <i>N</i>-[6-(<i>N</i>,<i>N</i>-dipropylcarbamoyl)-1,3-benzothiazol-2-yl]carbamate
;
_journal_coeditor_code           SJ2775
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1239
_journal_page_last               o1240
_journal_paper_doi               10.1107/S160053681001528X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C19 H27 N3 O3 S'
_chemical_formula_moiety         'C19 H27 N3 O3 S'
_chemical_formula_sum            'C19 H27 N3 O3 S'
_chemical_formula_weight         377.50
_chemical_name_systematic
;
<i>tert</i>-Butyl <i>N</i>-[6-(<i>N</i>,<i>N</i>-dipropylcarbamoyl)-
1,3-benzothiazol-2-yl]carbamate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   14.068(3)
_cell_length_b                   20.942(4)
_cell_length_c                   26.515(5)
_cell_measurement_reflns_used    28185
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.5049
_cell_measurement_theta_min      3.0145
_cell_volume                     7812(3)
_computing_cell_refinement       '<i>CrystalClear</i> (Rigaku, 2007)'
_computing_data_collection       '<i>CrystalClear</i> (Rigaku, 2007)'
_computing_data_reduction        '<i>CrystalClear</i> (Rigaku, 2007)'
_computing_molecular_graphics    '<i>ORTEX</i> (McArdle, 1995)'
_computing_publication_material
'<i>SHELXL97</i> (Sheldrick, 2008) and <i>PLATON</i> (Spek, 2009)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Saturn 724 CCD area-detector'
_diffrn_measurement_method       dtprofit.ref
_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  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            62834
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.189
_exptl_absorpt_correction_T_max  0.9947
_exptl_absorpt_correction_T_min  0.9925
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(NUMABS; Higashi, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rhombic
_exptl_crystal_F_000             3232
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.232
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.265
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         8937
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.265
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0547
_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^)+(0.0264P)^2^+6.2394P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1139
_reflns_number_gt                8783
_reflns_number_total             8937
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2775.cif
_cod_data_source_block           I
_cod_database_code               2225988
_cod_database_fobs_code          2225988