Novel N-Acyl α-Azidopyrrolidines (N-Acyliminium-Ion Precursors)
Lynch, Vincent M.; Hulme, Christopher; Magnus, Philip; Davis, Brian E.; Acta Crystallographica, Section C: Crystal Structure Communications 51 (1995) 262–265; doi:10.1107/S0108270194005676

data_2003196
_publ_section_title
;
 Novel N-Acyl \a-Azidopyrrolidines (N-Acyliminium-Ion Precursors)
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   2
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              262
_journal_page_last               265
_journal_paper_doi               10.1107/S0108270194005676
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C17 H17 N5 O'
_chemical_formula_sum            'C17 H17 N5 O'
_chemical_formula_weight         307.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 97.30(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.026(4)
_cell_length_b                   9.230(3)
_cell_length_c                   16.943(7)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    173(1)
_cell_measurement_theta_max      12.05
_cell_measurement_theta_min      8.8
_cell_volume                     1555.2(10)
_computing_data_collection
;
Siemens P3/V Data Collection System (1989)
;
_computing_data_reduction
;
Siemens P3/V Data Collection System
;
_computing_structure_solution
'MPLN (Cordes, 1983); FUER (Larson, 1982); PLATON92 (Spek, 1992)'
_diffrn_measurement_device       'Nicolet R3 diffractometer'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7762
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        1.3
_diffrn_standards_interval_count 96
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.08084
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.31
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.24
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_goodness_of_fit_all   ?
_refine_ls_goodness_of_fit_obs   1.329
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     276
_refine_ls_number_reflns         2331
_refine_ls_R_factor_obs          0.0489
_refine_ls_shift/esd_max         0.002
_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         0.0575
_refine_ls_wR_factor_obs         0.0499
_reflns_number_observed          2331
_reflns_number_total             3551
_reflns_observed_criterion       refl_observed_if_F_>_4.0_sigma(F)
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-15

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_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C17 H17 N5 O1'
_cod_database_code               2003196