Crystal structure of 3-[2-(4-methylphenyl)ethynyl]-2<i>H</i>-chromen-2-one
Caracelli, Ignez; Maganhi, Stella H.; Stefani, Hélio A.; Gueogjian, Karina; Tiekink, Edward R. T.; Acta Crystallographica Section E 71 (2015) o90–o91; doi:10.1107/S2056989014027790

data_2240373
_publ_section_title
;
 Crystal structure of
 3-[2-(4-methylphenyl)ethynyl]-2<i>H</i>-chromen-2-one
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o90
_journal_page_last               o91
_journal_paper_doi               10.1107/S2056989014027790
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C18 H12 O2'
_chemical_formula_moiety         'C18 H12 O2'
_chemical_formula_sum            'C18 H12 O2'
_chemical_formula_weight         260.28
_chemical_name_systematic
;
3-[2-(4-Methylphenyl)ethynyl]-2<i>H</i>-chromen-2-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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 98.093(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4695(2)
_cell_length_b                   10.6759(2)
_cell_length_c                   14.5208(2)
_cell_measurement_reflns_used    3107
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.0643
_cell_measurement_theta_min      3.0714
_cell_volume                     1299.89(4)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2011)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg,
2006)
;
_computing_publication_material
;
<i>MarvinSketch</i> (ChemAxon, 2010) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2008)
;
_computing_structure_solution
;
SIR2014 (Burla <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Agilent CCD diffratcometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0154
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5023
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.257
_diffrn_reflns_theta_min         5.160
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2011)
;
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_description       prism
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2664
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0379
_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^)+(0.0605P)^2^+0.3358P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1053
_reflns_number_gt                2416
_reflns_number_total             2664
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5424sup1.cif
_cod_data_source_block           I
_cod_database_code               2240373
_cod_database_fobs_code          2240373
_shelx_estimated_absorpt_t_min   0.820
_shelx_estimated_absorpt_t_max   0.875
_shelx_hkl_checksum              58165
_shelx_res_checksum              47732
_shelxl_version_number           2014/6