Novel 2- and 5-Azido-<i>N</i>-(diphenylcarbamoyl)proline Methyl Esters. Examples of a Novel Proline Oxidation
Lynch, V. M.; Hulme, C.; Magnus, P.; Davis, B. E.; Acta Crystallographica Section C 51 (1995) 2598–2601; doi:10.1107/S0108270195010237

data_2004318
_publ_section_title
;
 Novel 2- and 5-Azido-<i>N</i>-(diphenylcarbamoyl)proline Methyl
 Esters. Examples of a Novel Proline Oxidation
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2598
_journal_page_last               2601
_journal_paper_doi               10.1107/S0108270195010237
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C19 H19 N5 O3'
_chemical_formula_weight         365.39
_chemical_name_systematic
;
cis-5-Azido-N,N-diphenylcarbamoyl proline methyl ester
;
_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'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.379(3)
_cell_length_b                   13.183(8)
_cell_length_c                   16.294(7)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    173.0(10)
_cell_measurement_theta_max      11.15
_cell_measurement_theta_min      10.3
_cell_volume                     1799.8(15)
_computing_cell_refinement       'Siemens P3/V Software'
_computing_data_collection       'Siemens P3/V Software (Siemens, 1989)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1991)'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  'MPLN (Cordes, 1983); FUER (Larson, 1982)'
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution    SHELXTL-Plus
_diffrn_ambient_temperature      173.0(10)
_diffrn_measurement_device       'Nicolet R3 diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.011
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6619
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        2.0
_diffrn_standards_interval_count 96
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.08842
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.35
_exptl_crystal_description       needle
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.87
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.25
_refine_ls_extinction_coef       2.0(6)x10^-6^
_refine_ls_extinction_method
'modified Larson, SHELXTL-Plus (Sheldrick, 1991)'
_refine_ls_goodness_of_fit_obs   1.285
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         2505
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_obs          0.0385
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/[\s^2^(F)+0.0004F^2^]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0433
_refine_ls_wR_factor_obs         0.0411
_reflns_number_observed          2505
_reflns_number_total             2965
_reflns_observed_criterion       refl_observed_if_F_>_4.0_sigma(F)
_cod_data_source_file            sz1008.cif
_cod_data_source_block           B
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-18

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[\s^2^(F)+0.0004F^2^]'
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)+0.0004F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2004318