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_2241840
_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          'C13 H14 O3'
_chemical_formula_moiety         'C13 H14 O3'
_chemical_formula_sum            'C13 H14 O3'
_chemical_formula_weight         218.24
_chemical_name_systematic
;
2-Acetyl-4-(3-hydroxy-3,3-dimethyl-1-propynyl)phenol
;
_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
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 101.8150(10)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   22.5787(6)
_cell_length_b                   16.9306(4)
_cell_length_c                   9.2849(2)
_cell_measurement_reflns_used    5422
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      29.96
_cell_measurement_theta_min      2.54
_cell_volume                     3474.15(14)
_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
;
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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0434
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            37857
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.098
_diffrn_reflns_theta_min         1.515
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.9922
_exptl_absorpt_correction_T_min  0.9689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.894
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         9244
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.894
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0472
_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^)+(0.0549P)^2^+0.7504P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1171
_reflns_number_gt                5584
_reflns_number_total             9244
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5317sup1.cif
_cod_data_source_block           II
_cod_database_code               2241840
_cod_database_fobs_code          2241840
_shelx_estimated_absorpt_t_min   0.969
_shelx_estimated_absorpt_t_max   0.992
_shelx_hkl_checksum              55533
_shelx_res_checksum              21593
_shelxl_version_number           .2013