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#$Date: 2025-08-19 13:01:59 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301802 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/07/2100765.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2100765
loop_
_publ_author_name
'Ianelli, S.'
'Nardelli, M.'
'Belletti, D.'
'Jamart-Gregoire, B.'
'Mouaddib, A.'
'Caubère, P.'
_publ_section_title
;
 Synthesis and structure of new bronchospasmolytic agents. I
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              178
_journal_page_last               185
_journal_paper_doi               10.1107/S0108768191011771
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C17 H25 N1 O2,H2 O1'
_chemical_formula_sum            'C17 H27 N O3'
_chemical_formula_weight         293.4
_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
_cell_angle_beta                 110.560(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.063(9)
_cell_length_b                   19.398(5)
_cell_length_c                   8.670(5)
_cell_volume                     1584.6(17)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.70930
_exptl_absorpt_coefficient_mu    0.0778
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_F_000             640
_cod_data_source_file            ge0284.cif
_cod_data_source_block           ge0284b
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-15

 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-18
;
_cod_original_cell_volume        1585(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C17 H27 N1 O3'
_cod_database_code               2100765
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_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
N N .7071(3) -.12530(10) .4153(3) .0337(10)
O1 O .4991(3) -.00290(10) .2220(3) .0423(9)
O2 O .6824(3) -.27190(10) .4206(3) .0634(12)
O3 O .3141(3) .09930(10) .2569(4) .0568(12)
C1 C .6896(3) .06770(10) .4153(3) .0320(12)
C2 C .7254(4) .0850(2) .5808(4) .0387(14)
C3 C .7855(4) .1480(2) .6431(4) .0444(15)
C4 C .8094(4) .1959(2) .5391(4) .0455(15)
C5 C .7750(4) .1794(2) .3747(4) .0434(15)
C6 C .7163(4) .1161(2) .3096(4) .0360(13)
C7 C .6915(4) .1031(2) .1281(4) .0443(15)
C17 C .8335(4) .0889(2) .1004(4) .0535(17)
C16 C .9280(4) .0328(2) .2078(4) .0475(15)
C11 C .8816(4) -.0413(2) .1593(4) .0469(16)
C10 C .7386(4) -.0629(2) .1698(4) .0380(14)
C9 C .7315(4) -.0576(2) .3462(4) .0334(13)
C8 C .6244(3) -.0037(2) .3653(4) .0329(12)
C15 C .5774(4) -.1610(2) .3128(4) .0423(14)
C14 C .5618(4) -.2277(2) .3950(5) .0584(18)
C13 C .8090(5) -.2376(2) .5205(4) .0571(18)
C12 C .8307(4) -.1708(2) .4438(4) .0430(15)
H2 H .7098(4) .0472(2) .6643(4) ?
H3 H .8177(4) .1598(2) .7729(4) ?
H4 H .8579(4) .2449(2) .5857(4) ?
H5 H .7943(4) .2182(2) .2957(4) ?
H71 H .6180(4) .0610(2) .0832(4) ?
H72 H .6476(4) .1493(2) .0594(4) ?
H81 H .8996(4) .1344(2) .1301(4) ?
H82 H .8070(4) .0767(2) -.0285(4) ?
H91 H .9356(4) .0410(2) .3339(4) ?
H92 H 1.0316(4) .0389(2) .1985(4) ?
H101 H .8694(4) -.0498(2) .0319(4) ?
H102 H .9671(4) -.0729(2) .2373(4) ?
H111 H .6536(4) -.0325(2) .0864(4) ?
H112 H .7245(4) -.1163(2) .1327(4) ?
H12 H .8346(4) -.0423(2) .4306(4) ?
H13 H .5922(3) -.0229(2) .4638(4) ?
H141 H .4858(4) -.1293(2) .2994(4) ?
H142 H .5817(4) -.1723(2) .1926(4) ?
H151 H .4708(4) -.2559(2) .3159(5) ?
H152 H .5486(4) -.2171(2) .5110(5) ?
H161 H .8056(5) -.2258(2) .6408(4) ?
H162 H .8990(5) -.2704(2) .5335(4) ?
H171 H .8506(4) -.1814(2) .3315(4) ?
H172 H .9212(4) -.1446(2) .5297(4) ?
HO1 H .436(4) .0316(19) .227(4) ?
H103 H .357(7) .143(3) .200(7) ?
H203 H .310(5) .108(2) .341(5) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N C9 1.498(4)
N C12 1.474(4)
N C15 1.469(4)
O1 C8 1.426(3)
O2 C13 1.429(4)
O2 C14 1.437(5)
C1 C2 1.392(4)
C1 C6 1.403(5)
C1 C8 1.528(4)
C2 C3 1.386(4)
C3 C4 1.373(5)
C4 C5 1.381(5)
C5 C6 1.393(4)
C6 C7 1.526(4)
C8 C9 1.551(5)
C9 C10 1.559(5)
C10 C11 1.532(6)
C12 C13 1.507(5)
C14 C15 1.512(5)
C7 C17 1.554(6)
C11 C16 1.525(5)
C16 C17 1.528(5)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139063114
