<i>tert</i>-Butyl <i>N</i>-[(<i>S</i>)-3-isobutyl-2-oxooxetan-3-yl]carbamate
Sieroń, Lesław; Kudaj, Adam; Olma, Aleksandra; Karolak-Wojciechowska, Janina; Acta Crystallographica Section E 64 (2008) o207–o207; doi:10.1107/S1600536807063866

data_2217282
_publ_section_title
;
 <i>tert</i>-Butyl
 <i>N</i>-[(<i>S</i>)-3-isobutyl-2-oxooxetan-3-yl]carbamate
;
_journal_coeditor_code           SG2209
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o207
_journal_page_last               o207
_journal_paper_doi               10.1107/S1600536807063866
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C12 H21 N O4'
_chemical_formula_moiety         'C12 H21 N O4'
_chemical_formula_sum            'C12 H21 N O4'
_chemical_formula_weight         243.30
_chemical_melting_point          382.5(5)
_chemical_name_common            N-Boc-\a-isobutyl-D-serine-\b-lactone
_chemical_name_systematic
;
tert-Butyl <i>N</i>-[(<i>S</i>)-3-isobutyl-2-oxooxetan-3-yl]carbamate
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_cell_angle_alpha                115.936(14)
_cell_angle_beta                 100.621(10)
_cell_angle_gamma                95.362(11)
_cell_formula_units_Z            2
_cell_length_a                   6.1642(7)
_cell_length_b                   11.2018(16)
_cell_length_c                   11.6915(14)
_cell_measurement_reflns_used    4065
_cell_measurement_temperature    293
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      3.4
_cell_volume                     699.58(19)
_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 (Bruker, 2000) and POV-RAY (Persistence of Vision, 2004)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXTL (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 8.2356
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'KUMA KM4CCD diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0583
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7367
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.43
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       'Rectangular plate'
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.119
_refine_diff_density_min         -0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         2451
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0460
_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^)+(0.0620P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.1180
_reflns_number_gt                1367
_reflns_number_total             2451
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sg2209.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '382-383' was changed to '382.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '382-383' was changed to '382.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2217282
_cod_database_fobs_code          2217282