(1<i>S</i>,2<i>R</i>,4<i>R</i>,5<i>R</i>)-<i>tert</i>-Butyl <i>N</i>-(4-hydroxymethyl-6-oxabicyclo[3.1.0]hex-2-yl)carbamate
von Meltzer, Martin; Marsch, Michael; Carell, Thomas; Harms, Klaus; Acta Crystallographica Section E 61 (2005) o23–o24; doi:10.1107/S1600536804031563

data_2204870
_publ_section_title
;
 (1<i>S</i>,2<i>R</i>,4<i>R</i>,5<i>R</i>)-<i>tert</i>-Butyl
 <i>N</i>-(4-hydroxymethyl-6-oxabicyclo[3.1.0]hex-2-yl)carbamate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o23
_journal_page_last               o24
_journal_paper_doi               10.1107/S1600536804031563
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C11 H19 N1 O4'
_chemical_formula_moiety         'C11 H19 N1 O4'
_chemical_formula_sum            'C11 H19 N O4'
_chemical_formula_weight         229.27
_chemical_name_systematic
;
(1S,2R,4R,5R)-tert-Butyl
N-(4-hydroxymethyl-6-oxabicyclo[3.1.0]hex-2-yl)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'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4088(6)
_cell_length_b                   10.2617(8)
_cell_length_c                   12.6689(8)
_cell_measurement_reflns_used    15158
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_cell_volume                     1223.19(15)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2003)'
_computing_data_reduction        X-AREA
_computing_molecular_graphics    'Diamond (Brandenburg, 2001)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       'area detector, \w'
_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  0.0556
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17917
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         26.24
_diffrn_reflns_theta_min         2.55
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.169
_refine_diff_density_min         -0.144
_refine_ls_extinction_coef       0.051(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         1428
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0613P)^2^+0.0043P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0867
_reflns_number_gt                1256
_reflns_number_total             1428
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6423.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C11 H19 N1 O4'
_cod_database_code               2204870
_cod_database_fobs_code          2204870