<i>tert</i>-Butyl <i>N</i>-[1-diazoacetyl-3-(methylsulfanyl)propyl]carbamate
Mehmood, Tahir; Zaidi, Javid H.; Jones, Peter G.; Acta Crystallographica Section E 65 (2009) o2120–o2121; doi:10.1107/S1600536809030815

data_2222960
_publ_section_title
;
 <i>tert</i>-Butyl
 <i>N</i>-[1-diazoacetyl-3-(methylsulfanyl)propyl]carbamate
;
_journal_coeditor_code           AT2855
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2120
_journal_page_last               o2121
_journal_paper_doi               10.1107/S1600536809030815
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C11 H19 N3 O3 S'
_chemical_formula_moiety         'C11 H19 N3 O3 S'
_chemical_formula_sum            'C11 H19 N3 O3 S'
_chemical_formula_weight         273.35
_chemical_name_common            Butoxymethionyldiazomethane
_chemical_name_systematic
;
<i>tert</i>-Butyl <i>N</i>-[1-diazoacetyl-3-(methylsulfanyl)propyl]carbamate
;
_space_group_IT_number           144
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31'
_symmetry_space_group_name_H-M   'P 31'
_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                120.00
_cell_formula_units_Z            3
_cell_length_a                   9.7915(3)
_cell_length_b                   9.7915(3)
_cell_length_c                   13.8581(5)
_cell_measurement_reflns_used    14422
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.6851
_cell_measurement_theta_min      3.1893
_cell_volume                     1150.62(6)
_computing_cell_refinement
;
CrysAlis Pro (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis Pro (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis Pro (Oxford Diffraction, 2009)
;
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3543
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Nova A'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0146
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16152
_diffrn_reflns_theta_full        72.50
_diffrn_reflns_theta_max         75.59
_diffrn_reflns_theta_min         5.22
_exptl_absorpt_coefficient_mu    1.930
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis Pro; Oxford Diffraction, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             438
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.149
_refine_diff_density_min         -0.138
_refine_ls_abs_structure_details 'Flack (1983), 1474 Freidel pairs'
_refine_ls_abs_structure_Flack   0.023(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         3073
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0227
_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^)+(0.0342P)^2^+0.1663P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0602
_refine_ls_wR_factor_ref         0.0604
_reflns_number_gt                3051
_reflns_number_total             3073
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2855.cif
_cod_data_source_block           I
_cod_database_code               2222960
_cod_database_fobs_code          2222960