A Racemic Bicyclic Acylamidine from a Tripeptide Derivative
Saviano, M.; Lombardi, A.; Pavone, V.; Yamada, T.; Yanagi, T.; Iwamoto, A.; Kuwata, S.; Acta Crystallographica Section C 52 (1996) 1705–1708; doi:10.1107/S0108270196001102

data_2005157
_publ_section_title
;
 A Racemic Bicyclic Acylamidine from a Tripeptide Derivative
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1705
_journal_page_last               1708
_journal_paper_doi               10.1107/S0108270196001102
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C15 H25 N3 O2'
_chemical_formula_weight         279.40
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 101.03(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.533(2)
_cell_length_b                   7.6536(9)
_cell_length_c                   16.804(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      24
_cell_measurement_theta_min      20
_cell_volume                     1582.1(4)
_diffrn_measurement_device       'Enraf-Nonius CAD-4F'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3360
_diffrn_reflns_theta_max         70
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.597
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.802
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2700
_refine_ls_R_factor_obs          0.045
_refine_ls_shift/esd_max         0.09
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F~o~)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.042
_reflns_number_observed          2700
_reflns_number_total             3342
_reflns_observed_criterion       I>=3.0\s(I)
_cod_data_source_file            na1214.cif
_cod_data_source_block           na1214a
_cod_depositor_comments
;
 Adding _atom_site_type_symbol label and values.

 Antanas Vaitkus
 2013-04-04

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' 1/\s^2^(F~o~)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F~o~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1582.1(9)
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               2005157