Carneic acids A and B, chemotaxonomically significant antimicrobial agents from the xylariaceous ascomycete Hypoxylon carneum.
Quang, Dang Ngoc; Stadler, Marc; Fournier, Jacques; Asakawa, Yoshinori; Journal of natural products 69 (2006) 1198–1202; doi:10.1021/np0602057

data_1505803
_publ_section_title
;
 Carneic acids A and B, chemotaxonomically significant antimicrobial
 agents from the xylariaceous ascomycete Hypoxylon carneum.
;
_journal_issue                   8
_journal_name_full               'Journal of natural products'
_journal_page_first              1198
_journal_page_last               1202
_journal_paper_doi               10.1021/np0602057
_journal_volume                  69
_journal_year                    2006
_chemical_compound_source        'Local laboratory'
_chemical_formula_moiety         'C36 H38 N2 O10 '
_chemical_formula_sum            'C36 H38 N2 O10'
_chemical_formula_weight         658.704
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           maXus
_cell_angle_alpha                94.6180(5)
_cell_angle_beta                 92.5680(5)
_cell_angle_gamma                100.7540(5)
_cell_formula_units_Z            2
_cell_length_a                   6.5640(2)
_cell_length_b                   15.6540(6)
_cell_length_c                   16.7010(6)
_cell_measurement_reflns_used    8019
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.87
_cell_measurement_theta_min      3.33
_cell_volume                     1677.32(10)
_computing_cell_refinement       Scalepack(HKL)
_computing_data_collection       KappaCCD
_computing_data_reduction        'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       IP
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      0.03151
_diffrn_orient_matrix_UB_12      0.00015
_diffrn_orient_matrix_UB_13      -0.00776
_diffrn_orient_matrix_UB_21      -0.00375
_diffrn_orient_matrix_UB_22      0.14891
_diffrn_orient_matrix_UB_23      -0.01243
_diffrn_orient_matrix_UB_31      0.01912
_diffrn_orient_matrix_UB_32      0.00520
_diffrn_orient_matrix_UB_33      0.05656
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8019
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         0.00
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_refine_diff_density_max         0.893
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.134
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.4(18)
_refine_ls_extinction_coef       0.000(2)
_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   1.027
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     866
_refine_ls_number_reflns         6697
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1049
_refine_ls_R_factor_gt           0.0869
_refine_ls_shift/su_max          2.111
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.2000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2313
_refine_ls_wR_factor_ref         0.2520
_reflns_number_gt                5287
_reflns_number_total             6697
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            np0602057si20060621_022917.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 1           '
_cod_original_formula_sum        'C36 H38 N2 O10 '
_cod_database_code               1505803