A Brønsted Acid-Amino Acid as a Synergistic Catalyst for Asymmetric List-Lerner-Barbas Aldol Reactions.
Ramachary, Dhevalapally B.; Shruthi, Kodambahalli S.; The Journal of organic chemistry 81 (2016) 2405–2419; doi:10.1021/acs.joc.5b02896

data_4031868
_publ_section_title
;
 A Br\/onsted Acid-Amino Acid as a Synergistic Catalyst for Asymmetric
 List-Lerner-Barbas Aldol Reactions.
;
_journal_issue                   6
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              2405
_journal_page_last               2419
_journal_paper_doi               10.1021/acs.joc.5b02896
_journal_volume                  81
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_sum            'C13 H14 Cl N3 O2'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.431(10)
_cell_angle_gamma                90.00
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_cell_length_a                   4.9375(5)
_cell_length_b                   13.7996(13)
_cell_length_c                   10.2372(9)
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_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      71.5970
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_k_max       16
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_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -12
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_diffrn_reflns_theta_full        67.05
_diffrn_reflns_theta_max         67.05
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_exptl_absorpt_coefficient_mu    2.484
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38137
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.307
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         1659
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_refine_ls_R_factor_all          0.0654
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1375P)^2^+0.0829P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1719
_refine_ls_wR_factor_ref         0.1803
_reflns_number_gt                1530
_reflns_number_total             1659
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo5b02896_si_004.cif
_cod_data_source_block           test1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'MONOCLINIC' changed to 'monoclinic'
according to
/usr/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4031867--4031868.cif.
;
_cod_original_cell_volume        688.10(12)
_cod_original_sg_symbol_H-M      P21
_cod_database_code               4031868