<i>N</i>-(<i>tert</i>-Butoxycarbonyl)-α-aminoisobutyryl-α-aminoisobutyric acid methyl ester: two polymorphic forms in the space group <i>P</i>2~1~/<i>n</i>
Gebreslasie, Hadgu Girmay; Jacobsen, Øyvind; Görbitz, Carl Henrik; Acta Crystallographica Section C 67 (2011) o283–o287; doi:10.1107/S0108270111024322

data_2018191
_publ_section_title
;
 <i>N</i>-(<i>tert</i>-Butoxycarbonyl)-\a-aminoisobutyryl-\a-aminoisobutyric
 acid methyl ester: two polymorphic forms in the space group
 <i>P</i>2~1~/<i>n</i>
;
_journal_coeditor_code           JZ3206
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o283
_journal_page_last               o287
_journal_paper_doi               10.1107/S0108270111024322
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C14 H26 N2 O5'
_chemical_formula_moiety         'C14 H26 N2 O5'
_chemical_formula_sum            'C14 H26 N2 O5'
_chemical_formula_weight         302.37
_chemical_name_common
;
<i>N</i>-(<i>tert</i>-Butoxycarbonyl)-\a-aminoisobutyryl-\a-aminoisobutyric acid
methyl ester
;
_chemical_name_systematic
;
methyl 2-{2-[(<i>tert</i>-butoxycarbonyl)amino]-2-methylpropanamido}-2-
methylpropanoate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.878(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.116(3)
_cell_length_b                   15.662(7)
_cell_length_c                   17.967(8)
_cell_measurement_reflns_used    1531
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      22.87
_cell_measurement_theta_min      2.28
_cell_volume                     1704.8(14)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_computing_molecular_graphics    'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      105(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method
'Sets of exposures each taken over 0.5\% \w rotation'
_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  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0621
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11873
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.9884
_exptl_absorpt_correction_T_min  0.9166
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.78
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.244
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         4100
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0504
_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^)+(0.0537P)^2^+0.0954P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1261
_reflns_number_gt                2595
_reflns_number_total             4100
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz3206.cif
_cod_data_source_block           IA
_cod_original_cell_volume        1704.7(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2018191
_cod_database_fobs_code          2018191