Syntheses of Chroman-2-ones and α-Amino Acids through a Diastereoselective Domino Reaction.
Chandrasekhar, D. Balaji; Tsay, Shwu-Chen; Pradhan, Tapan K.; Hwu, Jih Ru; The Journal of organic chemistry 82 (2017) 5524–5537; doi:10.1021/acs.joc.7b00260

data_4032478
_publ_section_title
;
 Syntheses of Chroman-2-ones and \a-Amino Acids through a
 Diastereoselective Domino Reaction.
;
_journal_issue                   11
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              5524
_journal_page_last               5537
_journal_paper_doi               10.1021/acs.joc.7b00260
_journal_volume                  82
_journal_year                    2017
_chemical_formula_sum            'C24 H21 N O3'
_chemical_formula_weight         371.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
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_cell_formula_units_Z            4
_cell_length_a                   13.1943(13)
_cell_length_b                   8.1217(8)
_cell_length_c                   18.6026(18)
_cell_measurement_reflns_used    3761
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.7581
_cell_volume                     1901.7(3)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
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_diffrn_measured_fraction_theta_full 0.999
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_number            15004
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_exptl_crystal_density_meas      ?
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_exptl_crystal_description       Columnar
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_refine_ls_number_reflns         3899
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_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0380
_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^)+(0.0372P)^2^+0.7101P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0945
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3108
_reflns_number_total             3899
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo7b00260_si_002.cif
_cod_data_source_block           mo_150601lt_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 4032478.cif.
;
_cod_database_code               4032478
_shelxl_version_number           2014/6
_shelx_res_checksum              79986
_shelx_hkl_checksum              2413