Crystal structures of (<i>E</i>)-3-(4-hydroxybenzylidene)chroman-4-one and (<i>E</i>)-3-(3-hydroxybenzylidene)-2-phenylchroman-4-one
Suchojad, Kamil; Dołega, Anna; Adamus-Grabicka, Angelika; Budzisz, Elżbieta; Małecka, Magdalena; Acta Crystallographica Section E 75 (2019) 1907–1913; doi:10.1107/S2056989019015639

data_2243206
_publ_section_title
;
 Crystal structures of (<i>E</i>)-3-(4-hydroxybenzylidene)chroman-4-one
 and (<i>E</i>)-3-(3-hydroxybenzylidene)-2-phenylchroman-4-one
;
_journal_coeditor_code           RZ5266
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1907
_journal_page_last               1913
_journal_paper_doi               10.1107/S2056989019015639
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C16 H12 O3'
_chemical_formula_moiety         'C16 H12 O3'
_chemical_formula_sum            'C16 H12 O3'
_chemical_formula_weight         252.27
_chemical_melting_point          220
_chemical_name_systematic
;
(<i>E</i>)-3-(4-Hydroxybenzylidene)chroman-4-one
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 96.766(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.8510(2)
_cell_length_b                   22.2541(11)
_cell_length_c                   13.7837(9)
_cell_measurement_reflns_used    219
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.90
_cell_measurement_theta_min      4.05
_cell_volume                     1173.04(11)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_reduction
;
X-AREA (Stoe & Cie, 2002), X-RED32 (Stoe & Cie, 2002)
;
_computing_publication_material
;
<i>SHELXL2014/7</i> (Sheldrick, 2015b), publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7027
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.498
_diffrn_reflns_theta_min         3.662
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_description       needle
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.186
_refine_diff_density_min         -0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2413
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0546P)^2^+0.2287P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1151
_reflns_number_gt                1618
_reflns_number_total             2413
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rz5266sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2243206
_cod_database_fobs_code          2243206
_shelx_hkl_checksum              33784
_shelx_res_checksum              68995