3-(Benzoxazol-2-yl)-7-hydroxychromen-2-one methanol solvate
Franca, Eduardo de Faria; Machado, Antonio Eduardo da Hora; Oliveira-Campos, Ana Maria Ferreira; Santos Jr, Sauli; Ellena, Javier; Guilardi, Silvana; Acta Crystallographica Section E 59 (2003) o820–o822; doi:10.1107/S1600536803010407

data_2202000
_publ_section_title
;
 3-(Benzoxazol-2-yl)-7-hydroxychromen-2-one methanol solvate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o820
_journal_page_last               o822
_journal_paper_doi               10.1107/S1600536803010407
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C16 H9 N O4, C H4 O'
_chemical_formula_moiety         'C16 H9 N O4, C H4 O'
_chemical_formula_sum            'C17 H13 N O5'
_chemical_formula_weight         311.28
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                79.724(2)
_cell_angle_beta                 78.980(2)
_cell_angle_gamma                74.194(5)
_cell_formula_units_Z            2
_cell_length_a                   6.5606(3)
_cell_length_b                   7.3493(3)
_cell_length_c                   15.3575(7)
_cell_measurement_reflns_used    11153
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.91
_cell_volume                     693.06(6)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2000)'
_computing_data_reduction
'HKL DENZO (Otwinowski & Minor, 1997) and SCALEPACK'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999) '
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0787
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11153
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         2424
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0613P)^2^+0.2086P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1212
_reflns_number_gt                1844
_reflns_number_total             2424
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl6036.cif
_cod_data_source_block           I
_cod_original_cell_volume        693.1(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2202000
_cod_database_fobs_code          2202000