<i>N</i>-Acetyl-5-chloro-3-nitro-<small>L</small>-tyrosine ethyl ester
Mutahi, Teresa T.; Edagwa, Benson J.; Fronczek, Frank R.; Uppu, Rao M.; Acta Crystallographica Section E 68 (2012) o2810–o2811; doi:10.1107/S1600536812036380

data_2236269
_publ_section_title
;
 <i>N</i>-Acetyl-5-chloro-3-nitro-<small>L</small>-tyrosine ethyl ester
;
_journal_coeditor_code           HB6933
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2810
_journal_page_last               o2811
_journal_paper_doi               10.1107/S1600536812036380
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C13 H15 Cl N2 O6'
_chemical_formula_moiety         'C13 H15 Cl N2 O6'
_chemical_formula_sum            'C13 H15 Cl N2 O6'
_chemical_formula_weight         330.72
_chemical_name_systematic
;
<i>N</i>-Acetyl-5-chloro-3-nitro-<i>L</i>-tyrosine ethyl ester
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 93.689(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.1513(4)
_cell_length_b                   10.6761(9)
_cell_length_c                   13.2849(8)
_cell_measurement_reflns_used    1900
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      67.56
_cell_measurement_theta_min      7.87
_cell_volume                     729.10(9)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker Kappa APEXII DUO area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'QUAZAR multilayer optics'
_diffrn_radiation_source         'I\mS microfocus'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7589
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         68.24
_diffrn_reflns_theta_min         6.68
_exptl_absorpt_coefficient_mu    2.630
_exptl_absorpt_correction_T_max  0.9253
_exptl_absorpt_correction_T_min  0.4683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(TWINABS; Sheldrick, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.199
_refine_ls_abs_structure_details 'Flack (1983), 961 Friedel pairs'
_refine_ls_abs_structure_Flack   0.078(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2307
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0344
_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^)+(0.0290P)^2^+0.4076P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0912
_reflns_number_gt                2299
_reflns_number_total             2307
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6933.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2236269
_cod_database_fobs_code          2236269