Synthesis and crystal structures of 5,5'-(propane-2,2-diyl)bis(2-hydroxybenzaldehyde) and 5,5'-(propane-2,2-diyl)bis(2-hydroxyisophthalaldehyde)
Sausa, Rosario C.; Lastovickova, Dominika N.; La Scala, John J.; Acta Crystallographica Section E 74 (2018) 1872–1877; doi:10.1107/S2056989018016316

data_2242747
_publ_section_title
;
 Synthesis and crystal structures of
 5,5'-(propane-2,2-diyl)bis(2-hydroxybenzaldehyde) and
 5,5'-(propane-2,2-diyl)bis(2-hydroxyisophthalaldehyde)
;
_journal_coeditor_code           LH5885
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1872
_journal_page_last               1877
_journal_paper_doi               10.1107/S2056989018016316
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C17 H16 O4'
_chemical_formula_moiety         'C17 H16 O4'
_chemical_formula_sum            'C17 H16 O4'
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_chemical_name_systematic
;
5,5'-(Propane-2,2-diyl)bis(2-hydroxybenzaldehyde)
;
_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
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_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_cell_angle_alpha                90
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_cell_length_b                   12.0803(6)
_cell_length_c                   7.0946(4)
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_cell_measurement_temperature    298.00(10)
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;
CrysAlisPro (Rigaku OD, 2015)
;
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;
CrysAlisPro (Rigaku OD, 2015)
;
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CrysAlisPro (Rigaku OD, 2015)
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
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ShelXL (Sheldrick, 2015b)
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_computing_structure_solution
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ShelXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      298.00(10)
_diffrn_detector_area_resol_mean 8.0945
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'four-circle diffractometer'
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'Rigaku Oxford Diffraction SuperNova, Dualflex, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -8
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_diffrn_reflns_theta_max         25.339
_diffrn_reflns_theta_min         2.085
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Bourhis <i>et al.</i>,  2015)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_description       irregular
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.198
_refine_ls_extinction_coef       0.0035(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2016/4 (Sheldrick 2016)
;
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0507
_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^)+(0.0347P)^2^+0.7348P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1222
_reflns_number_gt                2036
_reflns_number_total             2589
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5885sup1.cif
_cod_data_source_block           1
_cod_database_code               2242747
_cod_database_fobs_code          2242747
_shelx_hkl_checksum              7452
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