Cysteine Isocyanide in Multicomponent Reaction: Synthesis of Peptido-Mimetic 1,3-Azoles.
Vishwanatha, Thimmalapura M.; Kurpiewska, Katarzyna; Kalinowska-Tłuścik, Justyna; Dömling, Alexander; The Journal of organic chemistry 82 (2017) 9585–9594; doi:10.1021/acs.joc.7b01615

data_4033074
_publ_section_title
;
 Cysteine Isocyanide in Multicomponent Reaction: Synthesis of
 Peptido-Mimetic 1,3-Azoles.
;
_journal_issue                   18
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              9585
_journal_page_last               9594
_journal_paper_doi               10.1021/acs.joc.7b01615
_journal_volume                  82
_journal_year                    2017
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C36 H37 N3 O6 S'
_chemical_formula_sum            'C36 H37 N3 O6 S'
_chemical_formula_weight         639.75
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
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_cell_angle_alpha                79.873(6)
_cell_angle_beta                 88.990(6)
_cell_angle_gamma                70.685(6)
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_cell_length_b                   9.5182(6)
_cell_length_c                   21.2735(15)
_cell_measurement_reflns_used    5021
_cell_measurement_temperature    129.95(10)
_cell_measurement_theta_max      76.5470
_cell_measurement_theta_min      4.2120
_cell_volume                     1631.0(2)
_computing_cell_refinement
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
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_computing_data_collection
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      129.95(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3756
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9815
_diffrn_measured_fraction_theta_max 0.5619
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0777
_diffrn_reflns_av_sigmaI/netI    0.0844
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            13932
_diffrn_reflns_theta_full        66.9682
_diffrn_reflns_theta_max         78.0988
_diffrn_reflns_theta_min         4.2262
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.296
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_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
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Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(3)
_refine_ls_extinction_coef       0.0054(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     852
_refine_ls_number_reflns         7813
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.01
_refine_ls_R_factor_all          0.083
_refine_ls_R_factor_gt           0.0641
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1667
_refine_ls_wR_factor_ref         0.204
_reflns_number_gt                6966
_reflns_number_total             13932
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo7b01615_si_002.cif
_cod_data_source_block           tmv_354_b_2a
_cod_original_cell_volume        1631.03(19)
_cod_database_code               4033074
_cell_oxdiff_length_a            8.6788(6)
_cell_oxdiff_length_b            9.5182(6)
_cell_oxdiff_length_c            21.2735(15)
_cell_oxdiff_angle_alpha         79.873(6)
_cell_oxdiff_angle_beta          88.990(6)
_cell_oxdiff_angle_gamma         70.685(6)
_cell_oxdiff_volume              1631.01(19)
_cell_oxdiff_measurement_reflns_used 5018