(<i>E</i>)-2-(3,5-Dimethoxybenzylidene)indan-1-one
Encarnacion-Thomas, Elvia; Sommer, Roger D.; Mallia, Ajay; Sloop, Joseph; IUCrData 5 (2020) x200759–; doi:10.1107/S2414314620007592

data_1558316
_publ_section_title
;
 (<i>E</i>)-2-(3,5-Dimethoxybenzylidene)indan-1-one
;
_journal_coeditor_code           BT4094
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x200759
_journal_paper_doi               10.1107/S2414314620007592
_journal_volume                  5
_journal_year                    2020
_chemical_formula_moiety         'C18 H16 O3'
_chemical_formula_sum            'C18 H16 O3'
_chemical_formula_weight         280.31
_chemical_name_common            '1 JSloop'
_chemical_name_systematic
;
(<i>E</i>)-2-(3,5-Dimethoxybenzylidene)indan-1-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     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 93.5573(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7611(4)
_cell_length_b                   7.2894(4)
_cell_length_c                   24.0331(13)
_cell_measurement_reflns_used    242
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      33.0880
_cell_measurement_theta_min      3.0329
_cell_volume                     1357.02(13)
_computing_cell_refinement
;
APEX3 (Bruker, 2017)
;
_computing_data_collection
;
<i>Instrument Service</i> (Bruker, 2017)
;
_computing_data_reduction
;
SAINT (Bruker, 2017)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2020)
;
_computing_publication_material
;
publcif (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2016/6</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker-Nonius X8 Kappa APEXII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            30838
_diffrn_reflns_theta_full        33.29
_diffrn_reflns_theta_max         33.29
_diffrn_reflns_theta_min         2.63
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.389
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.054
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         5231
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0695P)^2^+0.2851P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1232
_reflns_number_gt                4087
_reflns_number_total             5231
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bt4094sup1.cif
_cod_data_source_block           I
_cod_database_code               1558316
_cod_database_fobs_code          1558316
_shelx_hkl_checksum              79216
_shelx_res_checksum              3636