<i>N</i>-(Boc-<small>L</small>-alanine)allylamine
Min Hong; Liangfei Tian; Yizhi Li; Jin Zhu; Acta Crystallographica Section E 63 (2007) o2186–o2187; doi:10.1107/S1600536807014250

data_2213286
_publ_section_title
;
 <i>N</i>-(Boc-<small>L</small>-alanine)allylamine
;
_journal_coeditor_code           EZ2064
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2186
_journal_page_last               o2187
_journal_paper_doi               10.1107/S1600536807014250
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C11 H20 N2 O3'
_chemical_formula_moiety         'C11 H20 N2 O3'
_chemical_formula_sum            'C11 H20 N2 O3'
_chemical_formula_weight         228.29
_chemical_name_common
;
N-(Boc-L-alanine)allylamine
;
_chemical_name_systematic
;
tert-butyl N-[1-(allylaminocarbonyl)ethyl]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'
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.9639(14)
_cell_length_b                   14.939(2)
_cell_length_c                   17.998(3)
_cell_measurement_reflns_used    1749
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      19.3
_cell_measurement_theta_min      2.3
_cell_volume                     2679.0(7)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1996)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.075
_diffrn_reflns_av_sigmaI/netI    0.068
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14763
_diffrn_reflns_theta_full        26.0
_diffrn_reflns_theta_max         26.0
_diffrn_reflns_theta_min         1.8
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         2962
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.08
_refine_ls_R_factor_all          0.092
_refine_ls_R_factor_gt           0.064
_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^)+(0.06P)^2^+0.44P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.136
_refine_ls_wR_factor_ref         0.143
_reflns_number_gt                2229
_reflns_number_total             2962
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ez2064.cif
_cod_data_source_block           I
_cod_original_cell_volume        2678.9(7)
_cod_database_code               2213286
_cod_database_fobs_code          2213286