Probing chemical space with alkaloid-inspired libraries.
McLeod, Michael C.; Singh, Gurpreet; Plampin, 3rd, James N; Rane, Digamber; Wang, Jenna L.; Day, Victor W.; Aubé, Jeffrey; Nature chemistry 6 (2014) 133–140; doi:10.1038/nchem.1844

data_1513778
_publ_section_title
;
 Probing chemical space with alkaloid-inspired libraries.
;
_journal_issue                   2
_journal_name_full               'Nature chemistry'
_journal_page_first              133
_journal_page_last               140
_journal_paper_doi               10.1038/nchem.1844
_journal_volume                  6
_journal_year                    2014
_chemical_formula_sum            'C18 H20 Br N O3'
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_cell_angle_gamma                90.00
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_cell_length_c                   23.041(12)
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_cell_measurement_temperature    100(2)
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_computing_cell_refinement       'Bruker SMART'
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_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
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_computing_structure_solution    'Bruker SHELXTL'
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_diffrn_standards_decay_%        0.00
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_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.700
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_exptl_crystal_colour            colorless
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_exptl_crystal_density_method    'not measured'
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0510P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
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_reflns_number_total             4264
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.1844-s14.cif
_cod_data_source_block           k13j
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/Nature/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        1669.8(15)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1513778