<i>tert</i>-Butyl <i>N</i>-(3,6-dihydro-1,2-dioxin-4-ylmethyl)carbamate
Sejer Pedersen, Daniel; Taylor, Dennis K.; Tiekink, Edward R. T.; Acta Crystallographica Section E 63 (2007) o4301–o4301; doi:10.1107/S1600536807049252

data_2216069
_publ_section_title
;
 <i>tert</i>-Butyl
 <i>N</i>-(3,6-dihydro-1,2-dioxin-4-ylmethyl)carbamate
;
_journal_coeditor_code           NG2332
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4301
_journal_page_last               o4301
_journal_paper_doi               10.1107/S1600536807049252
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C10 H17 N O4'
_chemical_formula_moiety         'C10 H17 N O4'
_chemical_formula_sum            'C10 H17 N O4'
_chemical_formula_weight         215.25
_chemical_name_systematic
;
<i>tert</i>-Butyl N-(3,6-dihydro-1,2-dioxin-4-ylmethyl)carbamate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.435(4)
_cell_length_b                   9.628(4)
_cell_length_c                   12.698(6)
_cell_measurement_reflns_used    4236
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.4
_cell_measurement_theta_min      2.2
_cell_volume                     1153.5(9)
_computing_cell_refinement
'CrystalClear (Rigaku Americas Corporation, 2005)'
_computing_data_collection
'CrystalClear (Rigaku Americas Corporation, 2005)'
_computing_data_reduction
'CrystalClear (Rigaku Americas Corporation, 2005)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku AFC12\k/SATURN724'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_av_sigmaI/netI    0.012
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11678
_diffrn_reflns_theta_full        26.5
_diffrn_reflns_theta_max         26.5
_diffrn_reflns_theta_min         2.7
_diffrn_standards_decay_%        '< 1'
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.14
_refine_diff_density_min         -0.16
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1369
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_all          0.039
_refine_ls_R_factor_gt           0.038
_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^)+(0.0581P)^2^+0.2125P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.099
_refine_ls_wR_factor_ref         0.100
_reflns_number_gt                1347
_reflns_number_total             1369
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2332.cif
_cod_data_source_block           I
_cod_original_cell_volume        1153.6(9)
_cod_database_code               2216069
_cod_database_fobs_code          2216069