1-Hydroxy-3-(3-methylbut-2-enyloxy)xanthone
Gales, Luis; Castanheiro, Raquel A. P.; Pinto, Madalena M. M.; Damas, Ana M.; Acta Crystallographica Section E 65 (2009) o2718–o2719; doi:10.1107/S1600536809040069

data_2223659
_publ_section_title
;
 1-Hydroxy-3-(3-methylbut-2-enyloxy)xanthone
;
_journal_coeditor_code           BV2126
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2718
_journal_page_last               o2719
_journal_paper_doi               10.1107/S1600536809040069
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C18 H16 O4'
_chemical_formula_moiety         'C18 H16 O4'
_chemical_formula_sum            'C18 H16 O4'
_chemical_formula_weight         296.31
_chemical_name_systematic
;
1-Hydroxy-3-(3-methylbut-2-enyloxy)xanthone
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.329(6)
_cell_angle_beta                 88.582(6)
_cell_angle_gamma                79.039(6)
_cell_formula_units_Z            2
_cell_length_a                   4.8199(3)
_cell_length_b                   11.7014(8)
_cell_length_c                   13.6176(10)
_cell_measurement_reflns_used    1141
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      24.32
_cell_measurement_theta_min      3.99
_cell_volume                     735.54(9)
_computing_cell_refinement
;
CrysAlis CCD (Oxford Diffraction, 2004)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2004)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2004)
;
_computing_molecular_graphics    'ORTEP-3 (Johnson & Burnett, 1996)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Oxford Diffraction Gemini PX Ultra CCD area-detector'
_diffrn_measurement_method       '\w and \q'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0169
_diffrn_reflns_av_sigmaI/netI    0.0195
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8520
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.159
_refine_diff_density_min         -0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2981
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0771P)^2^+0.0559P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1330
_refine_ls_wR_factor_ref         0.1472
_reflns_number_gt                1958
_reflns_number_total             2981
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv2126.cif
_cod_data_source_block           I
_cod_database_code               2223659
_cod_database_fobs_code          2223659