#------------------------------------------------------------------------------
#$Date: 2024-11-29 17:16:05 +0200 (Fri, 29 Nov 2024) $
#$Revision: 296166 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/90/4129075.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_4129075
loop_
_publ_author_name
'Tanwar, Lalita'
'Börgel, Jonas'
'Ritter, Tobias'
_publ_section_title
;
 Synthesis of Benzylic Alcohols by C-H Oxidation.
;
_journal_issue                   45
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17983
_journal_page_last               17988
_journal_paper_doi               10.1021/jacs.9b09496
_journal_volume                  141
_journal_year                    2019
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C18 H15 N O5'
_chemical_formula_sum            'C18 H15 N O5'
_chemical_formula_weight         325.31
_chemical_properties_physical    Heat-sensitive
_space_group_crystal_system      trigonal
_space_group_IT_number           154
_space_group_name_Hall           'P 32 2"'
_space_group_name_H-M_alt        'P 32 2 1'
_audit_block_code                TAO-TA-454-02
_audit_creation_date             2019-08-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   11.8237(3)
_cell_length_b                   11.8237(3)
_cell_length_c                   19.0470(5)
_cell_measurement_reflns_used    9962
_cell_volume                     2306.03(10)
_cod_data_source_file            ja9b09496_si_001.cif
_cod_data_source_block           12510sadabs
_cod_depositor_comments
'Adding full bibliography for 4129074--4129075.cif.'
_cod_original_cell_volume        2306.02(13)
_cod_database_code               4129075
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_shelxl_version_number     2016/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
O1 O 0.31535(15) 0.60091(14) 0.50547(7) 0.0257(3) Uani 1 1 d .
O2 O 0.32021(15) 0.71718(15) 0.60022(7) 0.0271(3) Uani 1 1 d .
O3 O 0.50187(14) 0.87051(15) 0.43948(8) 0.0248(3) Uani 1 1 d .
H3 H 0.517(3) 0.925(3) 0.4761(15) 0.049(8) Uiso 1 1 d .
O4 O 0.48741(13) 1.01650(14) 0.55067(7) 0.0252(3) Uani 1 1 d .
O5 O 0.04894(13) 0.79670(14) 0.50293(8) 0.0273(4) Uani 1 1 d .
N1 N 0.27126(16) 0.88121(16) 0.51839(8) 0.0177(4) Uani 1 1 d .
C1 C 0.3481(2) 0.5209(2) 0.54894(12) 0.0288(5) Uani 1 1 d .
H1A H 0.332710 0.443277 0.522551 0.043 Uiso 1 1 calc GR
H1B H 0.293464 0.493953 0.591180 0.043 Uiso 1 1 calc GR
H1C H 0.440296 0.571217 0.562496 0.043 Uiso 1 1 calc GR
C2 C 0.30794(18) 0.69663(19) 0.53800(10) 0.0200(4) Uani 1 1 d .
C3 C 0.2769(2) 0.77352(19) 0.48477(10) 0.0184(4) Uani 1 1 d .
H3A H 0.189(2) 0.714(2) 0.4681(11) 0.022(6) Uiso 1 1 d .
C4 C 0.36819(19) 0.8126(2) 0.42061(10) 0.0196(4) Uani 1 1 d .
H4 H 0.346(2) 0.732(2) 0.3976(11) 0.016(5) Uiso 1 1 d .
C5 C 0.37423(19) 0.99125(19) 0.54978(10) 0.0188(4) Uani 1 1 d .
C6 C 0.31705(19) 1.06876(18) 0.57867(10) 0.0180(4) Uani 1 1 d .
C7 C 0.3757(2) 1.1862(2) 0.61510(10) 0.0227(5) Uani 1 1 d .
H7 H 0.465963 1.230059 0.626640 0.027 Uiso 1 1 calc R
C8 C 0.2956(2) 1.2366(2) 0.63391(11) 0.0258(5) Uani 1 1 d .
H8 H 0.332014 1.316658 0.659027 0.031 Uiso 1 1 calc R
C9 C 0.1631(2) 1.1720(2) 0.61664(11) 0.0268(5) Uani 1 1 d .
H9 H 0.111573 1.209811 0.629424 0.032 Uiso 1 1 calc R
C10 C 0.1051(2) 1.0534(2) 0.58107(11) 0.0243(5) Uani 1 1 d .
H10 H 0.014705 1.008489 0.569938 0.029 Uiso 1 1 calc R
C11 C 0.1848(2) 1.00349(19) 0.56262(10) 0.0196(4) Uani 1 1 d .
C12 C 0.15272(19) 0.88165(19) 0.52487(10) 0.0192(4) Uani 1 1 d .
C13 C 0.3409(2) 0.89251(19) 0.36800(10) 0.0202(4) Uani 1 1 d .
C14 C 0.2242(2) 0.8332(2) 0.33024(11) 0.0249(5) Uani 1 1 d .
H14 H 0.159324 0.745816 0.340616 0.030 Uiso 1 1 calc R
C15 C 0.2025(2) 0.9012(2) 0.27760(12) 0.0332(5) Uani 1 1 d .
H15 H 0.122864 0.860256 0.252009 0.040 Uiso 1 1 calc R
C16 C 0.2967(2) 1.0289(2) 0.26225(11) 0.0328(5) Uani 1 1 d .
H16 H 0.282179 1.075187 0.225922 0.039 Uiso 1 1 calc R
C17 C 0.4114(2) 1.0881(2) 0.29987(12) 0.0313(5) Uani 1 1 d .
H17 H 0.475831 1.175702 0.289555 0.038 Uiso 1 1 calc R
C18 C 0.4337(2) 1.0210(2) 0.35267(11) 0.0244(5) Uani 1 1 d .
H18 H 0.512950 1.063158 0.378568 0.029 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
