Boc-AzAla-Ala-OMe
Abbas, Cécile; Jamart Grégoire, Brigitte; Vanderesse, Régis; Didierjean, Claude; Acta Crystallographica Section E 65 (2009) o3079–; doi:10.1107/S1600536809045498

data_2224179
_publ_section_title
;
 Boc-AzAla-Ala-OMe
;
_journal_coeditor_code           DN2501
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3079
_journal_paper_doi               10.1107/S1600536809045498
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C11 H21 N3 O5'
_chemical_formula_moiety         'C11 H21 N3 O5'
_chemical_formula_sum            'C11 H21 N3 O5'
_chemical_formula_weight         275.31
_chemical_name_systematic
;<i>tert</i>-butyl
 3-{[1-(methoxycarbonyl)ethyl]aminocarbonyl}-3-methylcarbazate
;
_space_group_IT_number           76
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4w'
_symmetry_space_group_name_H-M   'P 41'
_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                   9.3194(4)
_cell_length_b                   9.3194(4)
_cell_length_c                   17.4420(8)
_cell_measurement_reflns_used    14534
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.878
_cell_measurement_theta_min      2.48
_cell_volume                     1514.86(12)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Bruker, 2004)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonis KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.049
_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       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14534
_diffrn_reflns_theta_full        27.8
_diffrn_reflns_theta_max         27.8
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.165
_refine_diff_density_min         -0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         1847
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0164P)^2^+0.7016P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0757
_reflns_number_gt                1806
_reflns_number_total             1847
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2501.cif
_cod_data_source_block           I
_cod_database_code               2224179
_cod_database_fobs_code          2224179