#------------------------------------------------------------------------------
#$Date: 2021-01-26 07:42:09 +0200 (Tue, 26 Jan 2021) $
#$Revision: 261217 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/87/2108761.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_2108761
loop_
_publ_author_name
'Wanat, Monika'
'Malinska, Maura'
'Gutmann, Matthias J.'
'Cooper, Richard I.'
'Wozniak, Krzysztof'
_publ_section_title
;
 HAR, TAAM and BODD refinements of model crystal structures using
 Cu~Kα and Mo~Kα X-ray diffraction data
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520620014936
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'C10 H11 N O3'
_chemical_formula_moiety         'C10 H11 N O3'
_chemical_formula_sum            'C10 H11 N O3'
_chemical_formula_weight         193.20
_chemical_name_systematic
;
10-Oxa-4-azatricyclo[5.2.1.0^2,6^]dec-8-ene-3,5-dione
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.150(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6809(6)
_cell_length_b                   10.8826(7)
_cell_length_c                   9.6214(8)
_cell_measurement_temperature    100(2)
_cell_volume                     908.94(11)
_computing_data_collection       'SXD2001 (Gutmann, 2005)'
_computing_data_reduction        'SXD2001 (Gutmann, 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.129
_diffrn_measured_fraction_theta_max 0.129
_diffrn_measurement_device_type  SXD
_diffrn_measurement_method       'time-of-flight LAUE diffraction'
_diffrn_radiation_source         'ISIS spallation neutron source'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     '0.38 - 8.8'
_diffrn_reflns_av_sigmaI/netI    0.0955
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7034
_diffrn_reflns_theta_full        84.69
_diffrn_reflns_theta_max         84.69
_diffrn_reflns_theta_min         8.25
_exptl_absorpt_coefficient_mu    '4.2305 + 0.0137 * lambda'
_exptl_absorpt_correction_T_max  0.5663
_exptl_absorpt_correction_T_min  0.5297
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SXD2001 Gaussian numerical integration'
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             208
_exptl_crystal_size_max          5.00
_exptl_crystal_size_mid          2.00
_exptl_crystal_size_min          1.00
_refine_diff_density_max         2.456
_refine_diff_density_min         -2.461
_refine_diff_density_rms         0.575
_refine_ls_extinction_coef       0.0179(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.563
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         7034
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.563
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0953
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2200
_refine_ls_wR_factor_ref         0.2200
_reflns_number_gt                7034
_reflns_number_total             7034
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            px5028sup1.cif
_cod_data_source_block           1Neu
_cod_database_code               2108761
_publcif_datablock.id            {65a8f131-b9e5-46dc-a386-325c9285f1c0}
_publcif_info_exptl_table_max_cols 5
_publcif_info_exptl_table_use_headnotes y
_publcif_funding_html
'<span class="funder"><span class="fundref-name" data-id="501100004442">Narodowym Centrum Nauki</span><span class="fundref-subname" data-id=""></span> (<span class="fundref-grant-group"><span class="fundref-grant-type">Etiuda grant</span> No. <span class="fundref-grant-id">UMO-2019/32/T/ST4/00086</span></span>); </span><span class="funder"><span class="fundref-name" data-id="">PLGrid Infrastructure (Prometheus, ACC Cyfronet, View Publication Stats AGH) </span><span class="fundref-subname" data-id=""></span><span class="fundref-grant"></span>; </span><span class="funder"><span class="fundref-name" data-id="501100001870">Fundacja na rzecz Nauki Polskiej</span><span class="fundref-subname" data-id=""></span> (<span class="fundref-grant-group"><span class="fundref-grant-type">grant</span> No. <span class="fundref-grant-id">TEAM-TECH Core Facility for crystallographic and biophysical research to support the development of medicinal products</span></span>).</span>'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4962(2) 0.20805(16) -0.0216(2) 0.0083(3) Uani 1 1 d . . .
C2 C 0.2480(2) 0.08601(16) 0.0004(2) 0.0090(3) Uani 1 1 d . . .
H2 H 0.2756(5) 0.0332(4) -0.0938(5) 0.0237(9) Uani 1 1 d . . .
C3 C 0.1503(2) 0.02552(16) 0.1110(2) 0.0107(4) Uani 1 1 d . . .
C4 C 0.0818(2) 0.11778(17) 0.1793(2) 0.0100(3) Uani 1 1 d . . .
C5 C 0.13709(19) 0.23578(15) 0.10855(19) 0.0067(3) Uani 1 1 d . . .
C6 C 0.3853(2) 0.36527(15) 0.10469(19) 0.0079(3) Uani 1 1 d . . .
C7 C 0.3881(2) 0.14395(15) 0.07906(19) 0.0076(3) Uani 1 1 d . . .
H7 H 0.4500(5) 0.0769(4) 0.1423(5) 0.0217(9) Uani 1 1 d . . .
C8 C 0.30904(19) 0.24944(15) 0.15894(19) 0.0066(3) Uani 1 1 d . . .
H8 H 0.3154(5) 0.2463(4) 0.2723(4) 0.0212(9) Uani 1 1 d . . .
C9 C 0.0361(2) 0.34814(16) 0.1160(2) 0.0102(4) Uani 1 1 d . . .
H9A H 0.0834(5) 0.4199(4) 0.0496(6) 0.0300(11) Uani 1 1 d . . .
H9B H 0.0433(5) 0.3833(4) 0.2229(5) 0.0275(10) Uani 1 1 d . . .
C10 C -0.1313(2) 0.3226(2) 0.0765(2) 0.0165(4) Uani 1 1 d . . .
H10A H -0.1406(6) 0.2884(6) -0.0295(6) 0.0442(15) Uani 1 1 d . . .
H10B H -0.1991(6) 0.4063(5) 0.0827(7) 0.0405(15) Uani 1 1 d . . .
H10C H -0.1847(6) 0.2554(6) 0.1442(7) 0.0442(16) Uani 1 1 d . . .
N1 N 0.48544(15) 0.33352(12) -0.00041(15) 0.0092(2) Uani 1 1 d . . .
O1 O 0.3631(3) 0.47004(18) 0.1440(2) 0.0106(4) Uani 1 1 d . . .
O2 O 0.5774(3) 0.1604(2) -0.1094(3) 0.0129(4) Uani 1 1 d . . .
O3 O 0.1609(2) 0.19477(18) -0.0329(2) 0.0084(4) Uani 1 1 d . . .
H3 H 0.1500(6) -0.0715(4) 0.1332(6) 0.0317(11) Uani 1 1 d . . .
H4 H 0.0117(6) 0.1149(5) 0.2723(5) 0.0287(10) Uani 1 1 d . . .
H1N H 0.5480(5) 0.3978(4) -0.0566(5) 0.0218(9) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 C1 N1 124.2(2) . . ?
O2 C1 C7 127.33(19) . . ?
N1 C1 C7 108.48(16) . . ?
O3 C2 C3 102.64(17) . . ?
O3 C2 C7 100.58(13) . . ?
C3 C2 C7 105.75(15) . . ?
C4 C3 C2 105.61(16) . . ?
C3 C4 C5 105.69(18) . . ?
O3 C5 C9 112.29(14) . . ?
O3 C5 C4 101.82(15) . . ?
C9 C5 C4 118.44(17) . . ?
O3 C5 C8 100.44(15) . . ?
C9 C5 C8 117.38(13) . . ?
C4 C5 C8 103.92(12) . . ?
O1 C6 N1 124.3(2) . . ?
O1 C6 C8 127.0(2) . . ?
N1 C6 C8 108.70(14) . . ?
C1 C7 C8 104.59(14) . . ?
C1 C7 C2 110.91(15) . . ?
C8 C7 C2 101.22(13) . . ?
C6 C8 C7 104.57(16) . . ?
C6 C8 C5 112.75(12) . . ?
C7 C8 C5 101.46(12) . . ?
C5 C9 C10 113.21(15) . . ?
C6 N1 C1 113.46(15) . . ?
C2 O3 C5 96.92(15) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.217(3) . ?
C1 N1 1.384(2) . ?
C1 C7 1.520(3) . ?
C2 O3 1.440(3) . ?
C2 C3 1.513(3) . ?
C2 C7 1.564(2) . ?
C3 C4 1.340(3) . ?
C4 C5 1.531(3) . ?
C5 O3 1.448(3) . ?
C5 C9 1.506(2) . ?
C5 C8 1.575(2) . ?
C6 O1 1.217(3) . ?
C6 N1 1.379(3) . ?
C6 C8 1.517(3) . ?
C7 C8 1.544(3) . ?
C9 C10 1.526(2) . ?
loop_
_publcif_info_cif.paper_type
CB
loop_
_publcif_info_tables.block_id
_publcif_info_tables.reference_item
{1e07f431-b684-401e-b284-2a2267f32c98} '_publcif_info_datablock.publ_exptl'
loop_
_publcif_info_datablock.id
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.publ_geom
_publcif_info_datablock.structure
{65a8f131-b9e5-46dc-a386-325c9285f1c0} y y y
{1e07f431-b684-401e-b284-2a2267f32c98} n y y
{958c04c6-b933-418f-832c-c0d50359a9bf} n y y
{3feb8569-64e9-48f7-896c-e27cd7936c1b} n y y
{7d115f4e-0e1c-418f-bb17-17e4bb266278} n y y
loop_
_publcif_info_exptl_table_extra_item
?
loop_
_publcif_info_exptl_table_header_item
Datablock_name
