4-(Diphenylmethoxy)-3-ethoxybenzaldehyde
Samoľová, Erika; Dehno Khalaji, Aliakbar; Eigner, Václav; IUCrData 6 (2021) x210356–; doi:10.1107/S2414314621003564

data_1561635
_publ_section_title
;
 4-(Diphenylmethoxy)-3-ethoxybenzaldehyde
;
_journal_coeditor_code           HB4378
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x210356
_journal_paper_doi               10.1107/S2414314621003564
_journal_volume                  6
_journal_year                    2021
_chemical_formula_iupac          'C22 H20 O3'
_chemical_formula_moiety         'C22 H20 O3'
_chemical_formula_sum            'C22 H20 O3'
_chemical_formula_weight         332.4
_chemical_name_systematic
;
4-(Diphenylmethoxy)-3-ethoxybenzaldehyde
;
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.1123(4)
_cell_length_b                   15.8713(9)
_cell_length_c                   27.6155(14)
_cell_measurement_reflns_used    4539
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      29.18
_cell_measurement_theta_min      3.86
_cell_volume                     3555.6(3)
_computing_cell_refinement
;
CrysalisPro (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysalisPro (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysalisPro (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_structure_refinement
;
Jana2006 (Pet\<r\'i\<cek et al., 2014)
;
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, (2007)
;
_diffrn_ambient_temperature      120
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1783
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.89
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku Oxford Diffraction Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            16215
_diffrn_reflns_theta_full        27.84
_diffrn_reflns_theta_max         29.62
_diffrn_reflns_theta_min         3.59
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.958
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysalisPro; Rigaku OD, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.2419
_exptl_crystal_description       plate
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.831
_exptl_crystal_size_mid          0.321
_exptl_crystal_size_min          0.264
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.20
_refine_ls_extinction_coef       13E3(2)
_refine_ls_extinction_method
;
B-C type 1 Gaussian isotropic
[Becker, P. J. & Coppens, P. (1974). <i>Acta Cryst.</i> A<b>30</b>, 129--147]
;
_refine_ls_goodness_of_fit_gt    1.5413
_refine_ls_goodness_of_fit_ref   1.4369
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    80
_refine_ls_number_parameters     227
_refine_ls_number_reflns         4454
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0016I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1065
_reflns_number_gt                3284
_reflns_number_total             4454
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            hb4378sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P -2xab;-2ybc;-2zac'
_cod_database_code               1561635
_cod_database_fobs_code          1561635