2-<i>tert</i>-Butoxycarbonylamino-2-isopropyl-4-pentenamide, a new conformationally restricted α,α-dialkylglycine derivative
Badorrey, Ramón; Cativiela, Carlos; Díaz-de-Villegas, María D.; Gálvez, José A.; Lapeña, Yolanda; Acta Crystallographica Section C 55 (1999) 241–243; doi:10.1107/S010827019801172X

data_2008162
_publ_section_title
;
 2-<i>tert</i>-Butoxycarbonylamino-2-isopropyl-4-pentenamide, a new
 conformationally restricted \a,\a-dialkylglycine derivative
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              241
_journal_page_last               243
_journal_paper_doi               10.1107/S010827019801172X
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C13 H24 N2 O3'
_chemical_formula_weight         256.34
_chemical_name_systematic
;
 tert-butyl N-(1-aminocarbonyl-1-isopropylbut-3-enyl)carbamate
;
_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'
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 110.060(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   10.696(5)
_cell_length_b                   11.305(5)
_cell_length_c                   13.301(5)
_cell_measurement_reflns_used    41
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      4.57
_cell_volume                     1510.8(11)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1993)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1989)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6067
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.154
_refine_diff_density_min         -0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2672
_refine_ls_R_factor_gt           0.054
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0712P)^2^+0.2966P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.154
_reflns_number_gt                1548
_reflns_number_total             2672
_reflns_threshold_expression     F>4\s(F)
_cod_data_source_file            jz1318.cif
_cod_data_source_block           alpro
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2008162
_cod_database_fobs_code          2008162