Crystal structures of 2-acetyl-4-ethynylphenol and 2-acetyl-4-(3-hydroxy-3,3-dimethyl-1-propynyl)phenol
Hübscher, Jörg; Rosin, Robert; Seichter, Wilhelm; Weber, Edwin; Acta Crystallographica Section E 72 (2016) 1370–1373; doi:10.1107/S2056989016013451

data_2241839
_publ_section_title
;
 Crystal structures of 2-acetyl-4-ethynylphenol and
 2-acetyl-4-(3-hydroxy-3,3-dimethyl-1-propynyl)phenol
;
_journal_coeditor_code           SU5317
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1370
_journal_page_last               1373
_journal_paper_doi               10.1107/S2056989016013451
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C10 H8 O2'
_chemical_formula_moiety         'C10 H8 O2'
_chemical_formula_sum            'C10 H8 O2'
_chemical_formula_weight         160.16
_chemical_name_systematic
;
2-Acetyl-4-ethynylphenol
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                69.2410(10)
_cell_angle_beta                 79.9750(10)
_cell_angle_gamma                70.1270(10)
_cell_formula_units_Z            2
_cell_length_a                   6.97250(10)
_cell_length_b                   7.31740(10)
_cell_length_c                   8.9189(2)
_cell_measurement_reflns_used    4876
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      33.32
_cell_measurement_theta_min      2.45
_cell_volume                     399.422(12)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
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SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0178
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8959
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.098
_diffrn_reflns_theta_min         2.447
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.9884
_exptl_absorpt_correction_T_min  0.9557
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_description       irregular
_exptl_crystal_F_000             168
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.410
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.186
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         2133
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0380
_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^)+(0.0597P)^2^+0.0965P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1154
_reflns_number_gt                1881
_reflns_number_total             2133
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5317sup1.cif
_cod_data_source_block           I
_cod_database_code               2241839
_cod_database_fobs_code          2241839
_shelx_estimated_absorpt_t_min   0.956
_shelx_estimated_absorpt_t_max   0.988
_shelx_hkl_checksum              65391
_shelx_res_checksum              19832
_shelxl_version_number           .2013