Ethyl 5-[(ethoxycarbonyl)oxy]-5,5-diphenylpent-2-ynoate
Cabezas, Jorge A.; Fernandez, Cristian Saul Campos; IUCrData 4 (2019) x191526–; doi:10.1107/S2414314619015268

data_1552920
_publ_section_title
;
 Ethyl 5-[(ethoxycarbonyl)oxy]-5,5-diphenylpent-2-ynoate
;
_journal_coeditor_code           HB4323
_journal_issue                   11
_journal_name_full               IUCrData
_journal_page_first              x191526
_journal_paper_doi               10.1107/S2414314619015268
_journal_volume                  4
_journal_year                    2019
_chemical_formula_iupac          'C22 H22 O5'
_chemical_formula_moiety         'C22 H22 O5'
_chemical_formula_sum            'C22 H22 O5'
_chemical_formula_weight         366.39
_chemical_name_systematic
;
Ethyl 5-[(ethoxycarbonyl)oxy]-5,5-diphenylpent-2-ynoate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                105.0060(10)
_cell_angle_beta                 94.2200(10)
_cell_angle_gamma                104.9260(10)
_cell_formula_units_Z            4
_cell_length_a                   9.9461(4)
_cell_length_b                   12.1510(5)
_cell_length_c                   16.8171(7)
_cell_measurement_reflns_used    9767
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5120
_cell_measurement_theta_min      2.7866
_cell_volume                     1875.34(13)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX3 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
<i>shelXle</i> (H\"ubschle <i>et al.</i>,  2011)
;
_computing_publication_material
;
Mercury (Macrae <i>et al.</i>,  2006) and publCIF (Westrip,
2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            54801
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.537
_diffrn_reflns_theta_min         2.598
_diffrn_source                   'Incoatec Microsource'
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.7214
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2015)
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.245
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         8599
_refine_ls_number_restraints     186
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0454P)^2^+0.5843P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0928
_reflns_number_gt                7059
_reflns_number_total             8599
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4323sup1.cif
_cod_data_source_block           I
_cod_database_code               1552920
_cod_database_fobs_code          1552920
_shelx_hkl_checksum              57583
_shelx_res_checksum              58237