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_2003308
_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 the powdered roots of
Phormium cookianum
;
_chemical_formula_moiety         'C10 H10 O4'
_chemical_formula_sum            'C10 H10 O4'
_chemical_formula_weight         194.2
_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_type_scat_source           IntTabC
_cell_angle_alpha                81.92(10)
_cell_angle_beta                 85.05(7)
_cell_angle_gamma                79.34(8)
_cell_formula_units_Z            8
_cell_length_a                   6.985(4)
_cell_length_b                   16.056(22)
_cell_length_c                   16.566(17)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    133
_cell_measurement_theta_max      13.7
_cell_measurement_theta_min      3.5
_cell_volume                     1804(3)
_diffrn_measurement_device       'Nicolet R3m'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4827
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.12
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.43
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.110
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     628
_refine_ls_number_reflns         1653
_refine_ls_R_factor_obs          0.051
_refine_ls_shift/esd_max         0.20
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; w = 1/[\s^2^(F~o~)^2^ + 0.0702P^2^] where
P = (F~o~^2^ + 2F~o~^2^)/3
;
_refine_ls_wR_factor_obs         0.111
_reflns_number_observed          1653
_reflns_number_total             4665
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            as1120.cif
_cod_data_source_block           as1120a
_cod_original_cell_volume        1804(3)
_cod_database_code               2003308