Cyclopentenones, scaffolds for organic syntheses produced by the endophytic fungus mitosporic dothideomycete sp. LRUB20.
Chomcheon, Porntep; Sriubolmas, Nongluksna; Wiyakrutta, Suthep; Ngamrojanavanich, Nattaya; Chaichit, Narongsak; Mahidol, Chulabhorn; Ruchirawat, Somsak; Kittakoop, Prasat; Journal of natural products 69 (2006) 1351–1353; doi:10.1021/np060148h

data_1505800
_publ_section_title
;
 Cyclopentenones, scaffolds for organic syntheses produced by the
 endophytic fungus mitosporic dothideomycete sp. LRUB20.
;
_journal_issue                   9
_journal_name_full               'Journal of natural products'
_journal_page_first              1351
_journal_page_last               1353
_journal_paper_doi               10.1021/np060148h
_journal_volume                  69
_journal_year                    2006
_chemical_formula_moiety         'C13 H14 N4 O5'
_chemical_formula_sum            'C13 H14 N4 O5'
_chemical_formula_weight         306.28
_chemical_melting_point          ?
_chemical_name_systematic
;
 {5-[(2,4-Dinitro-phenyl)-hydrazono]-2-methyl-cyclopent-1-enyl}-methanol
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.199(2)
_cell_angle_beta                 101.926(2)
_cell_angle_gamma                98.204(2)
_cell_formula_units_Z            4
_cell_length_a                   7.3291(2)
_cell_length_b                   14.1613(6)
_cell_length_c                   15.2631(7)
_cell_measurement_temperature    293(2)
_cell_volume                     1435.36(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.883
_diffrn_measured_fraction_theta_max 0.883
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_sigmaI/netI    0.1740
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10416
_diffrn_reflns_theta_full        30.36
_diffrn_reflns_theta_max         30.36
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.111
_exptl_crystal_colour            'Dark yellow'
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.275
_exptl_crystal_size_mid          0.225
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       0.013(3)
_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   0.911
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         7628
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.911
_refine_ls_R_factor_all          0.2672
_refine_ls_R_factor_gt           0.0831
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1272P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2112
_refine_ls_wR_factor_ref         0.2951
_reflns_number_gt                2183
_reflns_number_total             7628
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            np060148hsi20060405_034330.cif
_cod_data_source_block           porn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               1505800