De Novo Assembly of Highly Substituted Morpholines and Piperazines.
Patil, Pravin; Madhavachary, Rudrakshula; Kurpiewska, Katarzyna; Kalinowska-Tłuścik, Justyna; Dömling, Alexander; Organic letters 19 (2017) 642–645; doi:10.1021/acs.orglett.6b03807

data_1546616
_publ_section_title
;
 De Novo Assembly of Highly Substituted Morpholines and Piperazines.
;
_journal_issue                   3
_journal_name_full               'Organic letters'
_journal_page_first              642
_journal_page_last               645
_journal_paper_doi               10.1021/acs.orglett.6b03807
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety         'C13 H16 Cl N5 O'
_chemical_formula_sum            'C13 H16 Cl N5 O'
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        CrysAlisPro, Agilent Technologies,
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_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
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_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.1304998
_diffrn_orient_matrix_UB_12      -0.0078597
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_diffrn_radiation_monochromator  mirror
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_diffrn_reflns_av_R_equivalents  0.0424
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_diffrn_reflns_point_group_measured_fraction_max 0.992
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
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        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_description       prism
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         2985
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0493
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_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0620P)^2^+0.4387P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.111
_refine_ls_wR_factor_ref         0.1185
_reflns_Friedel_coverage         0
_reflns_number_gt                2573
_reflns_number_total             2985
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol6b03807_si_002.cif
_cod_data_source_block           php_252
_cod_depositor_comments          'Adding full bibliography for 1546616.cif.'
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               1546616