Pyrronazols, Metabolites from the Myxobacteria Nannocystis pusilla and N. exedens, Are Unusual Chlorinated Pyrone-Oxazole-Pyrroles.
Jansen, Rolf; Sood, Sakshi; Huch, Volker; Kunze, Brigitte; Stadler, Marc; Müller, Rolf; Journal of natural products 77 (2014) 320–326; doi:10.1021/np400877r

data_1513357
_publ_section_title
;
 Pyrronazols, Metabolites from the Myxobacteria Nannocystis pusilla and N.
 exedens, Are Unusual Chlorinated Pyrone-Oxazole-Pyrroles.
;
_journal_issue                   2
_journal_name_full               'Journal of natural products'
_journal_page_first              320
_journal_page_last               326
_journal_paper_doi               10.1021/np400877r
_journal_volume                  77
_journal_year                    2014
_chemical_formula_moiety         'C17 H17 Cl N2 O5'
_chemical_formula_sum            'C17 H17 Cl N2 O5'
_chemical_formula_weight         364.78
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.238(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.6925(7)
_cell_length_b                   10.9091(8)
_cell_length_c                   10.2880(8)
_cell_measurement_reflns_used    5115
_cell_measurement_temperature    132(2)
_cell_measurement_theta_max      32.86
_cell_measurement_theta_min      2.72
_cell_volume                     863.34(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      132(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9117
_diffrn_reflns_theta_full        32.92
_diffrn_reflns_theta_max         32.92
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.252
_exptl_absorpt_correction_T_max  0.9623
_exptl_absorpt_correction_T_min  0.8590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, BrukerAXS 2008'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.412
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         5584
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0346
_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^)+(0.0549P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0875
_reflns_number_gt                5117
_reflns_number_total             5584
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            np400877r_si_001.cif
_cod_data_source_block           sh3288
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               1513357