Acetyl-ΔPhe-<small>L</small>-Ala-ΔPhe-<small>D</small>-Ala Methyl Ester
Tuzi, Angela; Fissi, Adriano; Pieroni, Osvaldo; Acta Crystallographica Section C 53 (1997) 1696–1698; doi:10.1107/S0108270197007051

data_2006732
_publ_contact_author
;
    prof. Angela Tuzi
    Dipartimento di Chimica
    Universit\'a di Napoli "Federico II"
    Via Mezzocannone 4
    80134 Napoli
    Italy
;
_publ_section_title
;
 Acetyl-\DPhe-<small>L</small>-Ala-\DPhe-<small>D</small>-Ala Methyl
 Ester
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1696
_journal_page_last               1698
_journal_paper_doi               10.1107/S0108270197007051
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C27 H30 N4 O6'
_chemical_formula_sum            'C27 H30 N4 O6'
_chemical_formula_weight         506.56
_chemical_name_systematic        Acetyl-\DPhe-L-Ala-\DPhe-D-Ala-Methylester
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_audit_creation_method           'by hand from output files of SDP package'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.3030(10)
_cell_length_b                   13.3650(10)
_cell_length_c                   15.4930(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      24
_cell_measurement_theta_min      16
_cell_volume                     2754.6(3)
_computing_cell_refinement       'SDP (Enraf-Nonius, 1985)'
_computing_data_collection       'CAD-4 (Enraf-Nonius, 1985)'
_computing_data_reduction        SDP
_computing_molecular_graphics
'ORTEPII (Johnson, 1976), PLUTO (Motherwell and Clegg, 1978)'
_computing_structure_refinement  SDP
_computing_structure_solution
'SIR92 (Altomare et al., 1993) (direct methods)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device
'Enraf-Nonius CAD-4 single-crystal diffractometer'
_diffrn_measurement_method       \w/\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2928
_diffrn_reflns_theta_max         70
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.29
_refine_diff_density_min         0.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.870
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         2647
_refine_ls_R_factor_all          0.054
_refine_ls_R_factor_obs          .046
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 4F~o~^2^/[\s^2^(F~o~^2^)+(0.04F~o~^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .063
_reflns_number_observed          2647
_reflns_number_total             2928
_reflns_observed_criterion       'reflection observed if I>3.0 sigma(I)'
_cod_data_source_file            sx1026.cif
_cod_data_source_block           aladala
_cod_depositor_comments
;
 Updating the space group operation list after consulting the original
 publication.

 The following operation was removed:
    1/2+x,y,1/2-z

 The following operations was added:
    x+1/2,-y+1/2,-z

 Antanas Vaitkus,
 2018-06-17

 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-28

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
4F~o~^2^/[\s^2^(F~o~^2^)+(0.04F~o~^2^)^2^]' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w = 4F~o~^2^/[\s^2^(F~o~^2^)+(0.04F~o~^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2755.0(10)
_cod_database_code               2006732