<i>N</i>-Acetyl-<small>L</small>-phenylalanyl-<small>L</small>-alaninamide
Puliti, R.; De Sena, C.; Mattia, C. A.; Acta Crystallographica Section C 52 (1996) 1820–1823; doi:10.1107/S0108270196002910

data_2005160
_publ_section_title
;
 <i>N</i>-Acetyl-<small>L</small>-phenylalanyl-<small>L</small>-alaninamide
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1820
_journal_page_last               1823
_journal_paper_doi               10.1107/S0108270196002910
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C14 H19 N3 O3'
_chemical_formula_weight         277.33
_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_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 93.68(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.809(3)
_cell_length_b                   17.846(4)
_cell_length_c                   8.825(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      25
_cell_measurement_theta_min      20
_cell_volume                     755.8(7)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1580
_diffrn_reflns_theta_max         75
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  240
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'flattened prism'
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_description       colourless
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.14
_refine_diff_density_min         -0.16
_refine_ls_extinction_coef       7.5E-6(4)
_refine_ls_extinction_method     'Stout & Jensen (1968)'
_refine_ls_goodness_of_fit_obs   0.93
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     181
_refine_ls_number_reflns         1105
_refine_ls_R_factor_obs          0.047
_refine_ls_shift/esd_max         <0.004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;                    1/[\s^2^(F~o~)+(0.01F~o~)^2^+0.1] (Killean & Lawrence,
1969)
;
_refine_ls_wR_factor_obs         0.045
_reflns_number_observed          1105
_reflns_number_total             1580
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            na1224.cif
_cod_data_source_block           na1224a
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-19
;
_cod_original_cell_volume        756.0(10)
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2005160