Development of a β-C-H Bromination Approach toward the Synthesis of Jerantinine E.
Huber, Tatjana; Preuhs, Teresa A.; Gerlinger, Christa K. G.; Magauer, Thomas; The Journal of organic chemistry 82 (2017) 7410–7419; doi:10.1021/acs.joc.7b01095

data_4032743
_publ_section_title
;
 Development of a \b-C-H Bromination Approach toward the Synthesis of
 Jerantinine E.
;
_journal_issue                   14
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              7410
_journal_page_last               7419
_journal_paper_doi               10.1021/acs.joc.7b01095
_journal_volume                  82
_journal_year                    2017
_chemical_formula_moiety         'C29 H29 N O5'
_chemical_formula_sum            'C29 H29 N O5'
_chemical_formula_weight         471.53
_chemical_name_common            1571
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_block_code                C29H29NO5_vv181_magauer
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_audit_update_record             13-Mar-17
_cell_angle_alpha                90
_cell_angle_beta                 91.3250(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5106(2)
_cell_length_b                   4.96800(10)
_cell_length_c                   44.4015(9)
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      26.3749
_cell_measurement_theta_min      2.7001
_cell_volume                     2317.88(8)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'APEX3 v2016.5-0, Bruker AXS (2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 786)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.4074
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_diffrn_measurement_device       'fixed-chi three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture TXS'
_diffrn_measurement_method       'mix of phi and omega scans'
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_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       55
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_diffrn_reflns_number            22871
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
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_diffrn_source                   'rotating anode (TXS)'
_diffrn_source_current           50
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_diffrn_source_type              'Bruker TXS'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.9705
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         4723
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0343P)^2^+1.5990P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0946
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4074
_reflns_number_total             4723
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo7b01095_si_002.cif
_cod_data_source_block           vv181
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               4032743
_shelx_estimated_absorpt_t_min   0.991
_shelx_estimated_absorpt_t_max   0.997
_shelx_res_checksum              1325
_shelx_hkl_checksum              17416