<i>tert</i>-Butyl <i>N</i>-[(<i>S</i>)-3-isopropyl-2-oxooxetan-3-yl]carbamate
Sieroń, Lesław; Kudaj, Adam; Olma, Aleksandra; Karolak-Wojciechowska, Janina; Acta Crystallographica Section E 64 (2008) o550–; doi:10.1107/S1600536808003279

data_2217774
_publ_section_title
;
 <i>tert</i>-Butyl
 <i>N</i>-[(<i>S</i>)-3-isopropyl-2-oxooxetan-3-yl]carbamate
;
_journal_coeditor_code           GD2021
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o550
_journal_paper_doi               10.1107/S1600536808003279
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C11 H19 N O4'
_chemical_formula_moiety         'C11 H19 N O4'
_chemical_formula_sum            'C11 H19 N O4'
_chemical_formula_weight         229.27
_chemical_name_common            N-Boc-\a-isopropyl-D-serine-\b-lactone
_chemical_name_systematic
;
<i>tert</i>-Butyl <i>N</i>-[(<i>S</i>)-3-isopropyl-2-oxooxetan-3-yl]carbamate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 94.675(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.0475(2)
_cell_length_b                   20.8957(6)
_cell_length_c                   10.2928(3)
_cell_measurement_reflns_used    11196
_cell_measurement_temperature    298
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      1.9
_cell_volume                     1296.34(7)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 8.2356
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Kuma KM-4-CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0150
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            19342
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       'Rectangular plate'
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.138
_refine_diff_density_min         -0.155
_refine_ls_extinction_coef       0.023(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Bruker, 2000)'
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         2615
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0757P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1032
_reflns_number_gt                2118
_reflns_number_total             2615
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd2021.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2217774
_cod_database_fobs_code          2217774