Crystal structure of 3-(hydroxymethyl)chromone
Ishikawa, Yoshinobu; Acta Crystallographica Section E 71 (2015) o495–; doi:10.1107/S2056989015011627

data_2240851
_publ_section_title
;
 Crystal structure of 3-(hydroxymethyl)chromone
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o495
_journal_paper_doi               10.1107/S2056989015011627
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C10 H8 O3'
_chemical_formula_moiety         'C10 H8 O3'
_chemical_formula_sum            'C10 H8 O3'
_chemical_formula_weight         176.17
_chemical_name_common
;
3-(Hydroxymethyl)chromone
;
_chemical_name_systematic
;
3-(Hydroxymethyl)-4<i>H</i>-chromen-4-one
;
_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
_cell_angle_alpha                94.48(6)
_cell_angle_beta                 108.27(5)
_cell_angle_gamma                103.31(5)
_cell_formula_units_Z            2
_cell_length_a                   6.756(4)
_cell_length_b                   7.988(6)
_cell_length_c                   7.991(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    100
_cell_measurement_theta_max      17.29
_cell_measurement_theta_min      15.53
_cell_volume                     393.2(5)
_computing_cell_refinement
;
<i>WinAFC Diffractometer Control Software</i> (Rigaku, 1999)
;
_computing_data_collection
;
<i>WinAFC Diffractometer Control Software</i> (Rigaku, 1999)
;
_computing_data_reduction
;
<i>WinAFC Diffractometer Control Software</i> (Rigaku, 1999)
;
_computing_molecular_graphics
;
CrystalStructure (Rigaku, 2010)
;
_computing_publication_material
;
CrystalStructure (Rigaku, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SIR2008 (Burla et al., 2007)
;
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0889
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2219
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.54
_diffrn_standards_decay_%        0.045
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             184.00
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.490
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1805
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0648
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1399P)^2^+0.1723P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2023
_reflns_number_gt                1537
_reflns_number_total             1805
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            hb7444sup1.cif
_cod_data_source_block           I
_cod_database_code               2240851
_cod_database_fobs_code          2240851