Bioactive Compounds from the Roots of Strophioblachia fimbricalyx.
Seephonkai, Prapairat; Pyne, Stephen G.; Willis, Anthony C.; Lie, Wilford; Journal of natural products 76 (2013) 1358–1364; doi:10.1021/np400268d

data_1512155
_publ_section_title
;
 Bioactive Compounds from the Roots of Strophioblachia fimbricalyx.
;
_journal_issue                   7
_journal_name_full               'Journal of natural products'
_journal_page_first              1358
_journal_page_last               1364
_journal_paper_doi               10.1021/np400268d
_journal_volume                  76
_journal_year                    2013
_chemical_compound_source        local
_chemical_formula_moiety         'C17 H16 O5'
_chemical_formula_sum            'C17 H16 O5'
_chemical_formula_weight         300.31
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             12-10-17
_audit_creation_method           CRYSTALS_ver_14.11
_audit_update_record
;
2012-10-17 - Report C17 H16 O5
             by Anthony C. Willis
             for Steve Pyne

2012-10-17 - pass checkcif tests with minor warnings  
;
_cell_angle_alpha                90
_cell_angle_beta                 110.711(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.9253(3)
_cell_length_b                   6.9102(3)
_cell_length_c                   10.7273(4)
_cell_measurement_reflns_used    12878
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.6
_cell_volume                     688.19(5)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
; 
ORTEP-II (Johnson 1976) in teXsan (MSC, 1992-1997)
;
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip, 2007'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ' \f and \w scans with CCD '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15960
_diffrn_reflns_theta_full        27.461
_diffrn_reflns_theta_max         27.461
_diffrn_reflns_theta_min         3.477
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9716
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         1698
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.0127006
_refine_ls_shift/su_mean         0.0004806
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.07P)^2^ + 0.30P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1279
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1279
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                1313
_reflns_number_total             1698
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.28
_oxford_diffrn_Wilson_scale      1.10
_oxford_refine_ls_r_factor_ref   0.0630
_oxford_refine_ls_scale          1.123(9)
_oxford_reflns_number_all        1698
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title '10171121 pyn1211a'
_cod_data_source_file            np400268d_si_002.cif
_cod_data_source_block           Cmpd4
_cod_original_sg_symbol_H-M      'P 21/m '
_cod_database_code               1512155
_iucr_refine_instruction_details_constraints
;
BLOCK 
CONT SCALE 
CONT C(1 ,X'S,U'S)  UNTIL C(8) 
CONT C(9,X'S,U'S) O(10,X'S,U'S) 
CONT C(11,X'S,U'S) UNTIL C(18) 
CONT O(19,X'S, U'S) O(20,X'S,U'S) UNTIL C(21) 
CONT H    (   31 ,X'S)  UNTIL H    (  213 ) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
U(IJ) 0.0, .01 = C(9) TO O(10) 
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;