Antifungal Compounds Isolated from New Zealand Flax: 7-Hydroxy-5-methoxy-6-methylphthalide and 4-Methoxycarbonyl-β-orcinol
Gainsford, G. J.; Acta Crystallographica Section C 51 (1995) 709–712; doi:10.1107/S0108270194009753

data_2003309
_publ_section_title
;
 Antifungal Compounds Isolated from New Zealand Flax:
 7-Hydroxy-5-methoxy-6-methylphthalide and 4-Methoxycarbonyl-\b-orcinol
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              709
_journal_page_last               712
_journal_paper_doi               10.1107/S0108270194009753
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source
' natural product isolated from Phormium cookianum'
_chemical_formula_moiety         'C10 H12 O4'
_chemical_formula_sum            'C10 H12 O4'
_chemical_formula_weight         196.2
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 96.44(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.043(2)
_cell_length_b                   18.142(7)
_cell_length_c                   7.238(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    133
_cell_measurement_theta_max      16.5
_cell_measurement_theta_min      3.7
_cell_volume                     919.0(5)
_diffrn_measurement_device       'Nicolet R3m'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0134
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2505
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.120
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.42
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.74
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     175
_refine_ls_number_reflns         1415
_refine_ls_R_factor_obs          0.040
_refine_ls_shift/esd_max         0.004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~) + 0.0006(F~o~)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.052
_reflns_number_observed          1415
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            as1120.cif
_cod_data_source_block           as1120b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~) +
0.0006(F~o~)^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(F~o~) + 0.0006(F~o~)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        918.9(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2003309