Asymmetric Organocatalytic Synthesis of Substituted Chiral 1,4-Dihydropyridine Derivatives.
Auria-Luna, Fernando; Marqués-López, Eugenia; Gimeno, M Concepción; Heiran, Roghayeh; Mohammadi, Somayeh; Herrera, Raquel P.; The Journal of organic chemistry 82 (2017) 5516–5523; doi:10.1021/acs.joc.7b00176

data_4032509
_publ_section_title
;
 Asymmetric Organocatalytic Synthesis of Substituted Chiral
 1,4-Dihydropyridine Derivatives.
;
_journal_issue                   11
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              5516
_journal_page_last               5523
_journal_paper_doi               10.1021/acs.joc.7b00176
_journal_volume                  82
_journal_year                    2017
_chemical_formula_sum            'C25 H24 Br Cl2 N3 O6'
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_computing_cell_refinement       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_molecular_graphics    XP
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w rotations'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -16
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_exptl_absorpt_correction_T_max  0.7130
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
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_exptl_crystal_density_method    'not measured'
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_refine_ls_R_factor_all          0.0259
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_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0259P)^2^+0.7483P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                4525
_reflns_number_total             4882
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo7b00176_si_002.cif
_cod_data_source_block           c601
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 

 Adding full bibliography for 4032509.cif.
;
_cod_original_cell_volume        1313.2(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4032509