N-Acetylglycyl-L-alaninamide and N-Acetyl-L-alanyl-L-alaninamide
Puliti, Raffaella; Mattia, Carlo Andrea; Acta Crystallographica, Section C: Crystal Structure Communications 51 (1995) 336–339; doi:10.1107/s0108270194008577

data_2003187
_publ_section_title
;
 N-Acetylglycyl-L-alaninamide and N-Acetyl-L-alanyl-L-alaninamide
;
_journal_coden_ASTM              ACSCEE
_journal_coeditor_code           AS1117
_journal_issue                   2
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              336
_journal_page_last               339
_journal_paper_doi               10.1107/s0108270194008577
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C8 H15 N3 O3'
_chemical_formula_sum            'C8 H15 N3 O3'
_chemical_formula_weight         201.23
_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_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   5.5005(4)
_cell_length_b                   9.429(1)
_cell_length_c                   20.712(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      26
_cell_measurement_theta_min      21
_cell_volume                     1074.2(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4F'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1314
_diffrn_reflns_theta_max         75
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  240
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.767
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'flattened prism'
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_exptl_crystal_size_rad          ?
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.15
_refine_ls_extinction_coef       2.1E-6(1)
_refine_ls_extinction_method     'Stout & Jensen (1968)'
_refine_ls_goodness_of_fit_obs   0.97
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     173
_refine_ls_number_reflns         1237
_refine_ls_R_factor_obs          0.036
_refine_ls_shift/esd_max         0.10
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
; w = 1/[\s^2^(F~o~) + (0.01F~o~)^2^ + 1]
(Killean & Lawrence, 1969)
;
_refine_ls_wR_factor_obs         0.040
_reflns_number_observed          1237
_reflns_number_total             1314
_reflns_observed_criterion       I>=2.5\s(I)
_cod_depositor_comments
;
 Updated bibliographical information.

 Antanas Vaitkus,
 2019-09-17

 Copied multiple data items from entry 2010431.

 Antanas Vaitkus,
 2019-09-17
;
_cod_database_code               2003187