Spontaneous Helix Formation of " meta"-Ethynylphenol Oligomers by Sequential Intramolecular Hydrogen Bonding inside the Cavities.
Hayashi, Tomoya; Ohishi, Yuki; Hee-Soo, So; Abe, Hajime; Matsumoto, Shinya; Inouye, Masahiko; The Journal of organic chemistry 83 (2018) 8724–8730; doi:10.1021/acs.joc.8b00996

data_4035579
_publ_section_title
;
 Spontaneous Helix Formation of &quot; meta&quot;-Ethynylphenol Oligomers
 by Sequential Intramolecular Hydrogen Bonding inside the Cavities.
;
_journal_issue                   15
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              8724
_journal_page_last               8730
_journal_paper_doi               10.1021/acs.joc.8b00996
_journal_volume                  83
_journal_year                    2018
_chemical_formula_moiety         'C43 H32 O5'
_chemical_formula_sum            'C43 H32 O5'
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_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 105.4447(13)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   14.64104(18)
_cell_length_b                   14.06208(16)
_cell_length_c                   18.3005(2)
_cell_measurement_reflns_used    7301
_cell_measurement_temperature    296
_cell_measurement_theta_max      73.89
_cell_measurement_theta_min      3.44
_cell_volume                     3631.71(8)
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku XtaLAB PRO'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
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_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17976
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.477
_diffrn_reflns_theta_max         66.477
_diffrn_reflns_theta_min         3.451
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.597
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            translucentlightc
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1320.00
_exptl_crystal_size_max          0.431
_exptl_crystal_size_mid          0.364
_exptl_crystal_size_min          0.245
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     453
_refine_ls_number_reflns         6402
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0919P)^2^+0.8486P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1640
_refine_ls_wR_factor_ref         0.1722
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5232
_reflns_number_total             6402
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
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_cod_data_source_block           xcalibur
_cod_database_code               4035579
_shelx_res_checksum              33516
_shelx_hkl_checksum              53000
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