A one-pot multicomponent coupling/cyclization for natural product herbicide (±)-thaxtomin A.
Bourgault, Jean Paul; Maddirala, Amarendar Reddy; Andreana, Peter R.; Organic & biomolecular chemistry 12 (2014) 8125–8127; doi:10.1039/c4ob01148a

data_7153956
_publ_section_title
;
 A one-pot multicomponent coupling/cyclization for natural product
 herbicide (+-)-thaxtomin A.
;
_journal_issue                   41
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              8125
_journal_page_last               8127
_journal_paper_doi               10.1039/c4ob01148a
_journal_volume                  12
_journal_year                    2014
_chemical_formula_moiety         'C22 H22 N4 O6, CH3OH'
_chemical_formula_sum            'C23 H26 N4 O7'
_chemical_formula_weight         470.48
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                83.381(7)
_cell_angle_beta                 77.526(4)
_cell_angle_gamma                63.273(5)
_cell_formula_units_Z            2
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_cell_length_b                   8.4093(6)
_cell_length_c                   18.4956(15)
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_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      5.8
_cell_volume                     1109.80(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'Apex CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_source         'ImuS microfocus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
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_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    0.884
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.172
_exptl_crystal_size_mid          0.018
_exptl_crystal_size_min          0.015
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0482
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0513P)^2^+0.6481P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1097
_reflns_number_gt                3185
_reflns_number_total             3726
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ob01148a2.cif
_cod_data_source_block           p1b
_cod_depositor_comments
;Adding full bibliography for 7153956--7153957.cif.

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'difmap and geom' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        1109.80(14)
_cod_database_code               7153956