Base-promoted Multicomponent Reactions: A Synthesis of 2-Amino-1,3-Selenazole Derivatives.
Liu, Hua-Wei; Fang, Yi; Wang, Shun-Yi; Ji, Shun-Jun; The Journal of organic chemistry  (2020) –; doi:10.1021/acs.joc.9b03234

data_4037875
_publ_section_title
;
 Base-promoted Multicomponent Reactions: A Synthesis of
 2-Amino-1,3-Selenazole Derivatives.
;
_journal_name_full               'The Journal of organic chemistry'
_journal_paper_doi               10.1021/acs.joc.9b03234
_journal_year                    2020
_chemical_formula_moiety         'C17 H20 N2 O2 Se'
_chemical_formula_sum            'C17 H20 N2 O2 Se'
_chemical_formula_weight         363.31
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_cell_measurement_temperature    298(2)
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-2013/6 (Sheldrick, 2013)'
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_diffrn_measured_fraction_theta_max 0.865
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_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_av_unetI/netI     0.1068
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_diffrn_reflns_limit_h_max       16
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_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9968
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.865
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.441
_diffrn_reflns_theta_min         3.105
_exptl_absorpt_coefficient_mu    2.251
_exptl_absorpt_correction_T_max  1.00000
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_exptl_absorpt_correction_type   multi-scan
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
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Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colorless'
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_description       block
_exptl_crystal_F_000             744
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_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         4014
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1402
_refine_ls_R_factor_gt           0.0605
_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^)+(0.0494P)^2^+0.2134P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1574
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2004
_reflns_number_total             4014
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo9b03234_si_002.cif
_cod_data_source_block           a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4037875
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.662
_shelx_estimated_absorpt_t_max   0.729
_shelx_res_checksum              55021
_shelx_hkl_checksum              37236