#------------------------------------------------------------------------------
#$Date: 2022-10-07 03:55:16 +0300 (Fri, 07 Oct 2022) $
#$Revision: 278419 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/52/7245256.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_7245256
loop_
_publ_author_name
'Rodríguez, Ricardo I.'
'Sicignano, Marina'
'García, Montaña J.'
'Enríquez, Rodrigo G.'
'Cabrera, Silvia'
'Alemán, José'
_publ_section_title
;
 Taming photocatalysis in flow: easy and speedy preparation of
 α-aminoamide derivatives
;
_journal_issue                   17
_journal_name_full               'Green Chemistry'
_journal_page_first              6613
_journal_page_last               6618
_journal_paper_doi               10.1039/D2GC02087D
_journal_volume                  24
_journal_year                    2022
_chemical_formula_sum            'C24 H28 F2 N2 O'
_chemical_formula_weight         398.48
_chemical_name_common            MSP-348_250K
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2bn1sv
_audit_update_record
;
2022-04-04 deposited with the CCDC.	2022-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.1227(17)
_cell_length_b                   19.823(2)
_cell_length_c                   21.730(5)
_cell_measurement_reflns_used    3428
_cell_measurement_temperature    250.(2)
_cell_measurement_theta_max      20.2096
_cell_measurement_theta_min      3.0265
_cell_volume                     4360.4(13)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service v2010.9.0.0'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1328)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_diffrn_ambient_temperature      250.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0815
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            31693
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         3.48
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.217
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.056
_refine_diff_density_max         0.162
_refine_diff_density_min         -0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3954
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0760P)²+0.0063P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1445
_reflns_number_gt                2388
_reflns_number_total             3954
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2gc02087d2.cif
_cod_data_source_block           03526
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7245256.cif.
;
_cod_original_cell_volume        4360.4(14)
_cod_database_code               7245256
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.8779(2) 0.72949(12) 0.52228(11) 0.0513(6) Uani d . . . 1 . .
C C2 0.8794(2) 0.77613(11) 0.57535(11) 0.0508(6) Uani d . . . 1 . .
H H2A 0.822625 0.814981 0.566472 0.061000 Uiso calc U . R 1 . .
H H2B 0.969485 0.792787 0.581799 0.061000 Uiso calc U . R 1 . .
C C3 0.8311(2) 0.74125(10) 0.63376(10) 0.0415(5) Uani d . . . 1 . .
H H3A 0.824215 0.774613 0.666885 0.050000 Uiso calc U . R 1 . .
H H3B 0.896046 0.707280 0.646314 0.050000 Uiso calc U . R 1 . .
C C4 0.6971(2) 0.70725(9) 0.62486(9) 0.0330(5) Uani d . . . 1 . .
H H4 0.630765 0.742936 0.617080 0.040000 Uiso calc U . R 1 . .
C C5 0.6996(2) 0.66078(10) 0.56929(9) 0.0406(6) Uani d . . . 1 . .
H H5A 0.610326 0.643396 0.562036 0.049000 Uiso calc U . R 1 . .
H H5B 0.757143 0.622238 0.578187 0.049000 Uiso calc U . R 1 . .
C C6 0.7485(2) 0.69583(12) 0.51108(10) 0.0513(6) Uani d . . . 1 . .
H H6A 0.758075 0.662581 0.478007 0.062000 Uiso calc U . R 1 . .
H H6B 0.683412 0.729471 0.497919 0.062000 Uiso calc U . R 1 . .
C C7 0.6571(2) 0.66992(10) 0.68343(9) 0.0371(5) Uani d . . . 1 . .
H H7A 0.704041 0.626694 0.684663 0.045000 Uiso calc U . R 1 . .
H H7B 0.686257 0.696412 0.719008 0.045000 Uiso calc U . R 1 . .
C C8 0.5098(2) 0.65635(10) 0.68980(9) 0.0365(5) Uani d . . . 1 . .
H H8 0.475343 0.632828 0.652946 0.044000 Uiso calc U . R 1 . .
C C9 0.4379(2) 0.72396(11) 0.69953(10) 0.0381(5) Uani d . . . 1 . .
C C10 0.2526(3) 0.79810(13) 0.68108(13) 0.0676(8) Uani d . . . 1 . .
H H10A 0.173099 0.793998 0.705694 0.101000 Uiso calc U . R 1 . .
H H10B 0.229838 0.814484 0.640382 0.101000 Uiso calc U . R 1 . .
H H10C 0.312783 0.829585 0.700638 0.101000 Uiso calc U . R 1 . .
C C11 0.2380(3) 0.67928(13) 0.64680(13) 0.0660(7) Uani d . . . 1 . .
H H11A 0.153106 0.675893 0.667319 0.099000 Uiso calc U . R 1 . .
H H11B 0.284096 0.636534 0.649972 0.099000 Uiso calc U . R 1 . .
H H11C 0.224390 0.690299 0.603773 0.099000 Uiso calc U . R 1 . .
C C12 0.4684(2) 0.55160(10) 0.74083(10) 0.0367(5) Uani d . . . 1 . .
C C13 0.4581(2) 0.51441(10) 0.68104(10) 0.0403(6) Uani d . . . 1 . .
C C14 0.5689(2) 0.49556(11) 0.64851(12) 0.0522(7) Uani d . . . 1 . .
H H14 0.653138 0.503811 0.665090 0.063000 Uiso calc U . R 1 . .
C C15 0.5576(3) 0.46469(12) 0.59188(13) 0.0675(8) Uani d . . . 1 . .
H H15 0.633867 0.452752 0.569770 0.081000 Uiso calc U . R 1 . .
C C16 0.4357(4) 0.45147(13) 0.56789(14) 0.0744(9) Uani d . . . 1 . .
H H16 0.428295 0.430636 0.529188 0.089000 Uiso calc U . R 1 . .
C C17 0.3245(3) 0.46844(13) 0.59999(15) 0.0748(9) Uani d . . . 1 . .
H H17 0.240684 0.458831 0.583613 0.090000 Uiso calc U . R 1 . .
C C18 0.3355(3) 0.49970(12) 0.65649(13) 0.0600(7) Uani d . . . 1 . .
H H18 0.258789 0.511115 0.678517 0.072000 Uiso calc U . R 1 . .
C C19 0.4555(2) 0.51159(10) 0.79881(11) 0.0394(5) Uani d . . . 1 . .
C C20 0.4419(3) 0.44207(11) 0.79779(12) 0.0564(7) Uani d . . . 1 . .
H H20 0.439675 0.419254 0.759879 0.068000 Uiso calc U . R 1 . .
C C21 0.4316(3) 0.40583(12) 0.85212(15) 0.0693(8) Uani d . . . 1 . .
H H21 0.422730 0.358653 0.850701 0.083000 Uiso calc U . R 1 . .
C C22 0.4342(3) 0.43804(13) 0.90781(13) 0.0629(7) Uani d . . . 1 . .
H H22 0.426659 0.413272 0.944534 0.075000 Uiso calc U . R 1 . .
C C23 0.4478(2) 0.50713(12) 0.90946(12) 0.0545(7) Uani d . . . 1 . .
H H23 0.449296 0.529635 0.947532 0.065000 Uiso calc U . R 1 . .
C C24 0.4594(2) 0.54344(10) 0.85577(11) 0.0431(6) Uani d . . . 1 . .
H H24 0.470010 0.590498 0.857635 0.052000 Uiso calc U . R 1 . .
F F1 0.91825(16) 0.76227(9) 0.46976(7) 0.0842(5) Uani d . . . 1 . .
F F3 0.97435(14) 0.68064(7) 0.53083(7) 0.0691(5) Uani d . . . 1 . .
N N1 0.31638(19) 0.73196(9) 0.67583(8) 0.0480(5) Uani d . . . 1 . .
N N2 0.48882(18) 0.61531(8) 0.74564(8) 0.0384(4) Uani d . . . 1 . .
O O1 0.49311(16) 0.76949(7) 0.72754(8) 0.0519(4) Uani d . . . 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
F1 C1 F3 . . 103.40(18) ?
F1 C1 C2 . . 110.41(19) ?
F3 C1 C2 . . 108.95(19) ?
F1 C1 C6 . . 109.71(19) ?
F3 C1 C6 . . 109.2(2) ?
C2 C1 C6 . . 114.6(2) ?
C1 C2 C3 . . 111.23(17) ?
C2 C3 C4 . . 112.30(17) ?
C5 C4 C3 . . 110.71(17) ?
C5 C4 C7 . . 111.91(16) ?
C3 C4 C7 . . 110.12(17) ?
C4 C5 C6 . . 112.85(17) ?
C1 C6 C5 . . 110.71(19) ?
C8 C7 C4 . . 114.91(17) ?
N2 C8 C7 . . 108.23(16) ?
N2 C8 C9 . . 107.40(16) ?
C7 C8 C9 . . 108.77(16) ?
O1 C9 N1 . . 121.5(2) ?
O1 C9 C8 . . 119.6(2) ?
N1 C9 C8 . . 118.9(2) ?
N2 C12 C19 . . 117.86(19) ?
N2 C12 C13 . . 124.48(19) ?
C19 C12 C13 . . 117.65(17) ?
C14 C13 C18 . . 118.4(2) ?
C14 C13 C12 . . 121.4(2) ?
C18 C13 C12 . . 120.1(2) ?
C13 C14 C15 . . 120.7(2) ?
C16 C15 C14 . . 120.1(3) ?
C15 C16 C17 . . 120.2(3) ?
C16 C17 C18 . . 119.9(3) ?
C17 C18 C13 . . 120.7(2) ?
C20 C19 C24 . . 118.0(2) ?
C20 C19 C12 . . 121.5(2) ?
C24 C19 C12 . . 120.48(18) ?
C19 C20 C21 . . 120.6(2) ?
C22 C21 C20 . . 120.7(2) ?
C21 C22 C23 . . 119.3(2) ?
C24 C23 C22 . . 120.4(2) ?
C23 C24 C19 . . 121.0(2) ?
C9 N1 C11 . . 125.51(19) ?
C9 N1 C10 . . 118.6(2) ?
C11 N1 C10 . . 115.8(2) ?
C12 N2 C8 . . 119.88(18) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 F1 . 1.375(2) ?
C1 F3 . 1.388(3) ?
C1 C2 . 1.478(3) ?
C1 C6 . 1.490(3) ?
C2 C3 . 1.526(3) ?
C3 C4 . 1.527(3) ?
C4 C5 . 1.519(3) ?
C4 C7 . 1.527(3) ?
C5 C6 . 1.526(3) ?
C7 C8 . 1.522(3) ?
C8 N2 . 1.476(2) ?
C8 C9 . 1.539(3) ?
C9 O1 . 1.224(2) ?
C9 N1 . 1.343(3) ?
C10 N1 . 1.466(3) ?
C11 N1 . 1.456(3) ?
C12 N2 . 1.284(2) ?
C12 C19 . 1.495(3) ?
C12 C13 . 1.498(3) ?
C13 C14 . 1.378(3) ?
C13 C18 . 1.381(3) ?
C14 C15 . 1.379(4) ?
C15 C16 . 1.364(4) ?
C16 C17 . 1.366(4) ?
C17 C18 . 1.380(4) ?
C19 C20 . 1.385(3) ?
C19 C24 . 1.390(3) ?
C20 C21 . 1.386(4) ?
C21 C22 . 1.369(4) ?
C22 C23 . 1.377(3) ?
C23 C24 . 1.376(3) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C10 H10A O1 6_557 0.97 2.38 3.342(3) 171.5 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
F1 C1 C2 C3 . . . . 178.36(18) ?
F3 C1 C2 C3 . . . . -68.7(2) ?
C6 C1 C2 C3 . . . . 53.9(3) ?
C1 C2 C3 C4 . . . . -52.8(3) ?
C2 C3 C4 C5 . . . . 52.6(2) ?
C2 C3 C4 C7 . . . . 176.86(17) ?
C3 C4 C5 C6 . . . . -52.8(2) ?
C7 C4 C5 C6 . . . . -176.03(18) ?
F1 C1 C6 C5 . . . . -178.35(18) ?
F3 C1 C6 C5 . . . . 69.0(2) ?
C2 C1 C6 C5 . . . . -53.5(3) ?
C4 C5 C6 C1 . . . . 52.6(3) ?
C5 C4 C7 C8 . . . . -77.9(2) ?
C3 C4 C7 C8 . . . . 158.47(17) ?
C4 C7 C8 N2 . . . . 175.33(15) ?
C4 C7 C8 C9 . . . . -68.3(2) ?
N2 C8 C9 O1 . . . . 84.1(2) ?
C7 C8 C9 O1 . . . . -32.8(3) ?
N2 C8 C9 N1 . . . . -97.2(2) ?
C7 C8 C9 N1 . . . . 145.92(18) ?
N2 C12 C13 C14 . . . . 80.4(3) ?
C19 C12 C13 C14 . . . . -99.0(2) ?
N2 C12 C13 C18 . . . . -98.0(3) ?
C19 C12 C13 C18 . . . . 82.6(3) ?
C18 C13 C14 C15 . . . . 2.1(3) ?
C12 C13 C14 C15 . . . . -176.3(2) ?
C13 C14 C15 C16 . . . . -1.1(4) ?
C14 C15 C16 C17 . . . . -0.3(4) ?
C15 C16 C17 C18 . . . . 0.7(4) ?
C16 C17 C18 C13 . . . . 0.3(4) ?
C14 C13 C18 C17 . . . . -1.7(4) ?
C12 C13 C18 C17 . . . . 176.8(2) ?
N2 C12 C19 C20 . . . . -175.8(2) ?
C13 C12 C19 C20 . . . . 3.6(3) ?
N2 C12 C19 C24 . . . . 3.0(3) ?
C13 C12 C19 C24 . . . . -177.64(19) ?
C24 C19 C20 C21 . . . . 0.5(4) ?
C12 C19 C20 C21 . . . . 179.2(2) ?
C19 C20 C21 C22 . . . . 0.2(4) ?
C20 C21 C22 C23 . . . . -0.3(4) ?
C21 C22 C23 C24 . . . . -0.3(4) ?
C22 C23 C24 C19 . . . . 1.0(4) ?
C20 C19 C24 C23 . . . . -1.1(3) ?
C12 C19 C24 C23 . . . . -179.9(2) ?
O1 C9 N1 C11 . . . . -174.1(2) ?
C8 C9 N1 C11 . . . . 7.2(3) ?
O1 C9 N1 C10 . . . . 3.4(3) ?
C8 C9 N1 C10 . . . . -175.31(18) ?
C19 C12 N2 C8 . . . . 176.56(17) ?
C13 C12 N2 C8 . . . . -2.8(3) ?
C7 C8 N2 C12 . . . . -101.8(2) ?
C9 C8 N2 C12 . . . . 141.0(2) ?
