#------------------------------------------------------------------------------
#$Date: 2023-11-10 21:21:08 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/04/2010451.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2010451
loop_
_publ_author_name
'Lynch, Vincent M.'
'Hulme, Christopher'
'Magnus, Philip'
'Davis, Brian E.'
_publ_section_title
;
Novel N-Acyl α-Azidopyrrolidines (N-Acyliminium-Ion Precursors)
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              262
_journal_page_last               265
_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_temperature    173.0(10)
_cell_volume                     1555.2(10)
_diffrn_ambient_temperature      173.0(10)
_exptl_crystal_density_diffrn    1.31
_refine_ls_R_factor_obs          0.0489
_refine_ls_wR_factor_obs         0.0499
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-15

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C17 H17 N5 O1'
_cod_database_code               2010451
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
N1 0.2937(2) -0.4524(2) 1.24896(10) 0.0297(5) Uani
C2 0.2271(2) -0.5630(3) 1.29072(12) 0.0326(7) Uani
C3 0.2040(3) -0.4937(3) 1.3695(2) 0.0480(9) Uani
C4 0.2867(3) -0.3562(3) 1.3761(2) 0.0511(10) Uani
C5 0.2915(3) -0.3112(2) 1.28994(13) 0.0345(8) Uani
N6 0.0925(2) -0.6027(2) 1.24834(12) 0.0459(7) Uani
N7 0.0905(2) -0.6468(2) 1.17968(13) 0.0404(7) Uani
N8 0.0728(2) -0.6826(3) 1.1150(2) 0.0668(10) Uani
C9 0.3769(2) -0.4919(2) 1.19457(11) 0.0261(6) Uani
O10 0.40832(14) -0.6177(2) 1.18424(8) 0.0327(5) Uani
N11 0.4238(2) -0.3771(2) 1.15135(10) 0.0277(5) Uani
C12 0.5518(2) -0.3915(2) 1.12278(12) 0.0253(6) Uani
C13 0.6622(2) -0.4360(2) 1.17462(13) 0.0317(7) Uani
C14 0.7873(2) -0.4479(3) 1.1483(2) 0.0382(7) Uani
C15 0.8022(2) -0.4142(2) 1.0700(2) 0.0395(8) Uani
C16 0.6925(2) -0.3689(2) 1.01869(14) 0.0375(8) Uani
C17 0.5667(2) -0.3568(2) 1.04472(12) 0.0308(7) Uani
C18 0.3379(2) -0.2585(2) 1.12381(11) 0.0250(6) Uani
C19 0.2044(2) -0.2822(3) 1.09426(13) 0.0340(7) Uani
C20 0.1214(3) -0.1657(3) 1.07083(14) 0.0394(8) Uani
C21 0.1717(3) -0.0266(3) 1.07454(13) 0.0386(8) Uani
C22 0.3058(3) -0.0028(3) 1.10202(13) 0.0362(7) Uani
C23 0.3889(2) -0.1186(2) 1.12716(13) 0.0313(7) Uani
H2 0.282(2) -0.653(2) 1.2950(12) 0.033(6) Uiso
H3A 0.220(3) -0.559(4) 1.411(2) 0.084(10) Uiso
H3B 0.104(3) -0.462(3) 1.363(2) 0.091(11) Uiso
H4A 0.251(2) -0.280(3) 1.4083(14) 0.048(7) Uiso
H4B 0.397(3) -0.379(3) 1.404(2) 0.076(9) Uiso
H5A 0.377(2) -0.257(3) 1.2849(14) 0.047(7) Uiso
H5B 0.209(3) -0.250(3) 1.2663(14) 0.056(7) Uiso
H13 0.651(2) -0.456(2) 1.2296(13) 0.039(6) Uiso
H14 0.867(2) -0.475(2) 1.1839(13) 0.048(7) Uiso
H15 0.892(2) -0.422(3) 1.0506(13) 0.043(6) Uiso
H16 0.703(2) -0.342(2) 0.9630(14) 0.043(6) Uiso
H17 0.487(2) -0.326(2) 1.0076(13) 0.030(6) Uiso
H19 0.169(2) -0.377(2) 1.0940(12) 0.037(6) Uiso
H20 0.029(3) -0.184(3) 1.0496(14) 0.047(7) Uiso
H21 0.113(3) 0.053(3) 1.0574(15) 0.059(8) Uiso
H22 0.347(2) 0.095(3) 1.1032(13) 0.040(6) Uiso
H23 0.478(2) -0.100(2) 1.1460(12) 0.032(6) Uiso
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C2 N1 . . 1.453(3) yes
C5 N1 . . 1.478(3) yes
C9 N1 . . 1.369(3) yes
C3 C2 . . 1.523(4) yes
N6 C2 . . 1.491(3) yes
H2 C2 . . 0.99(2) no
C4 C3 . . 1.513(4) yes
H3A C3 . . 0.92(3) no
H3B C3 . . 1.03(3) no
C5 C4 . . 1.525(4) yes
H4A C4 . . 0.98(2) no
H4B C4 . . 1.16(3) no
H5A C5 . . 1.01(2) no
H5B C5 . . 1.04(3) no
N7 N6 . . 1.230(3) yes
N8 N7 . . 1.136(3) yes
O10 C9 . . 1.222(2) yes
N11 C9 . . 1.403(3) yes
C12 N11 . . 1.435(3) yes
C18 N11 . . 1.434(2) yes
C13 C12 . . 1.385(3) yes
C17 C12 . . 1.387(3) yes
C14 C13 . . 1.388(3) yes
H13 C13 . . 0.97(2) no
C15 C14 . . 1.389(4) yes
H14 C14 . . 0.97(2) no
C16 C15 . . 1.378(3) yes
H15 C15 . . 1.00(2) no
C17 C16 . . 1.392(3) yes
H16 C16 . . 0.99(2) no
H17 C17 . . 0.99(2) no
C19 C18 . . 1.386(3) yes
C23 C18 . . 1.387(3) yes
C20 C19 . . 1.386(3) yes
H19 C19 . . 0.94(2) no
C21 C20 . . 1.378(3) yes
H20 C20 . . 0.97(2) no
C22 C21 . . 1.384(3) yes
H21 C21 . . 0.96(3) no
C23 C22 . . 1.388(3) yes
H22 C22 . . 0.99(2) no
H23 C23 . . 0.92(2) no
_cod_duplicate_entry 2003196
