(<i>E</i>)-3-(4-Chlorophenyl)-1-(5-hydroxy-2,2-dimethyl-2<i>H</i>-chromen-6-yl)prop-2-en-1-one
Tang, Jie; Chen, Jin-ying; Jiang, Ling-qun; Acta Crystallographica Section E 68 (2012) o278–; doi:10.1107/S1600536811055255

data_2233551
_publ_section_title
;
 (<i>E</i>)-3-(4-Chlorophenyl)-1-(5-hydroxy-2,2-dimethyl-2<i>H</i>-chromen-6-yl)prop-2-en-1-one
;
_journal_coeditor_code           LH5397
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o278
_journal_paper_doi               10.1107/S1600536811055255
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C20 H17 Cl O3'
_chemical_formula_moiety         'C20 H17 Cl O3'
_chemical_formula_sum            'C20 H17 Cl O3'
_chemical_formula_weight         340.79
_chemical_name_systematic
;
(<i>E</i>)-3-(4-Chlorophenyl)-1-(5-hydroxy-2,2-dimethyl-2<i>H</i>-
chromen-6-yl)prop-2-en-1-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.177(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.0641(7)
_cell_length_b                   9.8255(5)
_cell_length_c                   30.7834(14)
_cell_measurement_reflns_used    3974
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1667
_cell_measurement_theta_min      2.8537
_cell_volume                     3345.8(3)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293.0
_diffrn_detector_area_resol_mean 16.0874
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            15168
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    0.243
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.97899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis Pro; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.170
_refine_diff_density_min         -0.315
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         6836
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0543
_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^)+(0.0503P)^2^+0.9761P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1445
_reflns_number_gt                4040
_reflns_number_total             6836
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5397.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2233551
_cod_database_fobs_code          2233551