<i>tert</i>-Butyl 6-amino-3,4-dihydro-2<i>H</i>-1,4-benzoxazine-4-carboxylate
Gu, Xiao-Bo; Jiang, Meng-Jun; Cai, Gang-Ming; Zhou, Yao-Yuan; Acta Crystallographica Section E 66 (2010) o3269–; doi:10.1107/S160053681004777X

data_2228561
_publ_section_title
;
 <i>tert</i>-Butyl
 6-amino-3,4-dihydro-2<i>H</i>-1,4-benzoxazine-4-carboxylate
;
_journal_coeditor_code           SJ5053
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3269
_journal_paper_doi               10.1107/S160053681004777X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C13 H18 N2 O3'
_chemical_formula_moiety         'C13 H18 N2 O3'
_chemical_formula_sum            'C13 H18 N2 O3'
_chemical_formula_weight         250.29
_chemical_name_systematic
;
<i>tert</i>-Butyl 6-amino-3,4-dihydro-2<i>H</i>-1,4-benzoxazine-4-carboxylate
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.235(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.439(4)
_cell_length_b                   7.941(3)
_cell_length_c                   17.598(7)
_cell_measurement_reflns_used    3844
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      30.01
_cell_measurement_theta_min      3.59
_cell_volume                     1308.6(9)
_computing_cell_refinement       'CrystalClear (Rigaku, 2008)'
_computing_data_collection       'CrystalClear (Rigaku, 2008)'
_computing_data_reduction        'CrystalClear (Rigaku, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku AFC10/Saturn724+'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13574
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         2.34
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         3816
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0431P)^2^+0.5060P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1063
_reflns_number_gt                3118
_reflns_number_total             3816
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5053.cif
_cod_data_source_block           I
_cod_original_cell_volume        1308.6(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2228561
_cod_database_fobs_code          2228561