#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003309.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2003309
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  51
_journal_year          1995
_journal_page_first    	709
_journal_page_last    	712
_publ_section_title
;
Antifungal Compounds Isolated from New Zealand Flax:
7-Hydroxy-5-methoxy-6-methylphthalide and
4-Methoxycarbonyl-\b-orcinol
;
_chemical_formula_moiety    	'C10 H12 O4'
_chemical_formula_sum    	'C10 H12 O4'
_chemical_formula_weight    	196.2
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    'x,1/2-y,1/2+z'
    '-x,-y,-z'
    '-x,1/2+y,1/2-z'
_cell_length_a    	7.043(2)
_cell_length_b    	18.142(7)
_cell_length_c    	7.238(2)
_cell_angle_alpha    	90.
_cell_angle_beta    	96.44(2)
_cell_angle_gamma    	90.
_cell_volume    	918.9(4)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.42
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.71073
_cell_measurement_reflns_used    	24
_cell_measurement_theta_min    	3.7
_cell_measurement_theta_max    	16.5
_exptl_absorpt_coefficient_mu    	0.120
_cell_measurement_temperature    	133
_exptl_crystal_description    	'needle'
_exptl_crystal_size_max    	0.38
_exptl_crystal_size_mid    	0.23
_exptl_crystal_size_min    	0.13
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'light brown'
_chemical_compound_source
; natural product isolated from Phormium cookianum
;
_diffrn_measurement_device    	'Nicolet R3m'
_diffrn_measurement_method    	'\w'
_exptl_absorpt_correction_type    	'none'
_exptl_absorpt_correction_T_min    	?
_exptl_absorpt_correction_T_max    	?
_diffrn_reflns_number    	2505
_reflns_number_total    	'?'
_reflns_number_observed    	1415
_reflns_observed_criterion    	I>3\s(I)
_diffrn_reflns_av_R_equivalents    	0.0134
_diffrn_reflns_theta_max    	27.5
_diffrn_reflns_limit_h_min    	0
_diffrn_reflns_limit_h_max    	10
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	26
_diffrn_reflns_limit_l_min    	-11
_diffrn_reflns_limit_l_max    	11
_diffrn_standards_number    	3
_diffrn_standards_interval_count    	97
_diffrn_standards_interval_time    	?
_diffrn_standards_decay_%    	2
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.040
_refine_ls_wR_factor_obs    	0.052
_refine_ls_goodness_of_fit_obs    	1.74
_refine_ls_number_reflns    	1415
_refine_ls_number_parameters    	175
_refine_ls_hydrogen_treatment    	'refall'
_refine_ls_weighting_scheme    	'w = 1/[\s^2^(F~o~) + 0.0006(F~o~)^2^]'
_refine_ls_shift/esd_max    	0.004
_refine_diff_density_max    	0.29
_refine_diff_density_min    	-0.21
_refine_ls_extinction_method    	'none'
_atom_type_scat_source    	'IntTabIV'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    O(2) 1.3902(2) .1890(1) .2754(2) .029(1)
    O(4) .7743(2) .1122(1) .0434(2) .030(1)
    O(9) 1.4613(2) .3265(1) .3094(2) .030(1)
    O(10) 1.2464(2) .4092(1) .1937(2) .028(1)
    C(1) 1.1535(3) .2839(1) .1844(2) .020(2)
    C(2) 1.2092(3) .2087(1) .2074(2) .022(2)
    C(3) 1.0851(3) .1504(1) .1591(3) .022(2)
    C(4) .8990(3) .1684(1) .0906(2) .022(2)
    C(5) .8384(3) .2416(1) .0715(3) .022(2)
    C(6) .9614(3) .2996(1) .1147(2) .021(2)
    C(7) 1.1510(4) .0720(1) .1801(3) .031(2)
    C(8) .8781(3) .3760(1) .0870(3) .026(2)
    C(9) 1.2987(3) .3398(1) .2353(3) .023(2)
    C(10) 1.3914(3) .4651(1) .2317(4) .034(2)
    H(2) 1.447(4) .235(2) .297(4) .063(9)
    H(4) .673(4) .131(2) -.011(4) .059(9)
    H(5) .709(3) .253(1) .031(3) .024(5)
    H(71) 1.051(6) .037(2) .180(5) .105(12)
    H(72) 1.218(5) .061(2) .300(5) .078(10)
    H(73) 1.240(5) .058(2) .101(5) .092(11)
    H(81) .739(4) .373(1) .043(3) .038(6)
    H(82) .886(3) .404(1) .205(3) .028(5)
    H(83) .939(3) .405(1) -.008(3) .024(5)
    H(101) 1.328(4) .511(1) .196(3) .046(7)
    H(102) 1.500(4) .455(1) .161(3) .050(7)
    H(103) 1.437(4) .463(1) .364(4) .051(7)
_cod_database_code 2003309