Removing the superfluous: a supported squaramide catalyst with a minimalistic linker applied to the enantioselective flow synthesis of pyranonaphthoquinones
Osorio-Planes, Laura; Rodríguez-Escrich, Carles; Pericàs, Miquel A.; Catal. Sci. Technol. 6 (2016) 4686–; doi:10.1039/C6CY00473C

data_1542911
_publ_section_title
;
 Removing the superfluous: a supported squaramide catalyst with a
 minimalistic linker applied to the enantioselective flow synthesis of
 pyranonaphthoquinones
;
_journal_issue                   13
_journal_name_full               'Catal. Sci. Technol.'
_journal_page_first              4686
_journal_paper_doi               10.1039/C6CY00473C
_journal_volume                  6
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_sum            'C21 H17 N O7'
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_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
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_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-03-01 deposited with the CCDC.
2016-03-21 downloaded from the CCDC.
;
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_computing_data_collection       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_molecular_graphics    'SHELXL-2014 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    Sir2011
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'PILATUS 200K'
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_diffrn_measured_fraction_theta_max 0.828
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;
 Fullsphere data collection, phi and omega scans
;
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_diffrn_reflns_Laue_measured_fraction_full 0.983
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_diffrn_reflns_limit_l_min       -11
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_exptl_absorpt_process_details
; 
 CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_description       Block
_exptl_crystal_F_000             412
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_exptl_crystal_size_mid          0.05
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_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details
;
 Flack x determined using 1591 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   1.4(9)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0675P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1289
_refine_ls_wR_factor_ref         0.1363
_reflns_Friedel_coverage         0.540
_reflns_Friedel_fraction_full    0.604
_reflns_Friedel_fraction_max     0.447
_reflns_number_gt                4661
_reflns_number_total             5726
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cy00473c2.cif
_cod_data_source_block           LOP2-140b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 1542911.cif.
;
_cod_original_cell_volume        900.56(13)
_cod_original_sg_symbol_H-M      P1
_cod_database_code               1542911
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_shelx_res_checksum              93398