#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/51/2225150.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2225150
loop_
_publ_author_name
'Logue, Marshall W.'
'Luck, Rudy L.'
'Maynard, Nicklaus S.'
'Orlowski, Sandra S.'
'Pignotti, Louis R.'
'Putman, Annie L.'
'Whelan, Kelli M.'
_publ_section_title
;
 tert-Butyl 2-benzoyl-2-methylpropanoate
;
_journal_coeditor_code           ZL2265
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o489
_journal_page_last               o490
_journal_paper_doi               10.1107/S1600536810003120
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C15 H20 O3'
_chemical_formula_moiety         'C15 H20 O3'
_chemical_formula_sum            'C15 H20 O3'
_chemical_formula_weight         248.31
_chemical_name_systematic
;
tert-Butyl 2-benzoyl-2-methylpropanoate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                73.25(4)
_cell_angle_beta                 72.25(3)
_cell_angle_gamma                66.05(3)
_cell_formula_units_Z            2
_cell_length_a                   8.616(3)
_cell_length_b                   8.696(3)
_cell_length_c                   11.310(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     724.3(5)
_computing_cell_refinement       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and Mercury (Macrae et al., 2008)'
_computing_publication_material
'WinGX (Farrugia, 1999) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al.,  2005)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Enraf--Nonius TurboCAD-4'
_diffrn_measurement_method       'non-profiled ω/2τ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0154
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2735
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.93
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  166
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.965
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(North et al., 1968)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             268
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.123
_refine_diff_density_min         -0.120
_refine_ls_extinction_coef       0.064(6)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2548
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.086
_refine_ls_R_factor_gt           0.043
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0496P)²+0.1543P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.119
_reflns_number_gt                1689
_reflns_number_total             2548
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            zl2265.cif
_cod_data_source_block           I
_cod_database_code               2225150
_cod_database_fobs_code          2225150
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 1.0848(3) -0.3377(3) 0.8308(3) 0.0843(7) Uani d . 1 . .
H H1 1.1732 -0.4115 0.8727 0.101 Uiso calc R 1 . .
C C2 1.1205(3) -0.2955(3) 0.7023(3) 0.0828(7) Uani d . 1 . .
H H2 1.2336 -0.3389 0.6568 0.099 Uiso calc R 1 . .
C C3 0.9887(3) -0.1880(3) 0.6390(2) 0.0663(6) Uani d . 1 . .
H H3 1.0133 -0.1619 0.5511 0.08 Uiso calc R 1 . .
C C4 0.8198(2) -0.1190(2) 0.70634(18) 0.0499(5) Uani d . 1 . .
C C5 0.7874(3) -0.1610(3) 0.83672(19) 0.0572(5) Uani d . 1 . .
H H5 0.6759 -0.1144 0.8835 0.069 Uiso calc R 1 . .
C C6 0.9192(3) -0.2718(3) 0.8982(2) 0.0715(6) Uani d . 1 . .
H H6 0.8953 -0.3017 0.986 0.086 Uiso calc R 1 . .
C C7 0.6830(3) -0.0021(3) 0.63224(18) 0.0535(5) Uani d . 1 . .
O O1 0.7093(2) -0.0062(2) 0.52144(14) 0.0808(5) Uani d . 1 . .
C C8 0.5114(2) 0.1223(2) 0.69448(18) 0.0521(5) Uani d . 1 . .
C C9 0.4249(3) 0.2636(3) 0.5920(2) 0.0755(7) Uani d . 1 . .
H H9B 0.5024 0.3236 0.5419 0.113 Uiso calc R 1 . .
H H9C 0.3191 0.3425 0.6314 0.113 Uiso calc R 1 . .
H H9A 0.3993 0.2127 0.5387 0.113 Uiso calc R 1 . .
C C10 0.3865(3) 0.0253(3) 0.7712(2) 0.0707(6) Uani d . 1 . .
H H10A 0.3667 -0.0282 0.7166 0.106 Uiso calc R 1 . .
H H10B 0.2779 0.1043 0.8075 0.106 Uiso calc R 1 . .
H H10C 0.4368 -0.0608 0.8375 0.106 Uiso calc R 1 . .
C C11 0.5454(2) 0.2112(2) 0.77688(18) 0.0505(5) Uani d . 1 . .
O O2 0.4621(2) 0.2339(2) 0.88045(14) 0.0736(5) Uani d . 1 . .
O O3 0.67818(16) 0.26535(16) 0.71377(11) 0.0533(4) Uani d . 1 . .
C C12 0.7438(3) 0.3557(3) 0.7690(2) 0.0616(6) Uani d . 1 . .
C C13 0.8897(3) 0.3905(4) 0.6630(3) 0.0942(9) Uani d . 1 . .
H H13A 0.845 0.4548 0.5885 0.141 Uiso calc R 1 . .
H H13B 0.9783 0.2838 0.6455 0.141 Uiso calc R 1 . .
H H13C 0.9384 0.4551 0.6876 0.141 Uiso calc R 1 . .
C C14 0.6027(4) 0.5217(3) 0.7977(3) 0.1024(10) Uani d . 1 . .
H H14A 0.5558 0.5852 0.724 0.154 Uiso calc R 1 . .
H H14B 0.6503 0.588 0.8214 0.154 Uiso calc R 1 . .
H H14C 0.512 0.4977 0.8659 0.154 Uiso calc R 1 . .
C C15 0.8130(4) 0.2379(4) 0.8824(3) 0.1046(10) Uani d . 1 . .
H H15A 0.8952 0.1314 0.8593 0.157 Uiso calc R 1 . .
H H15B 0.7186 0.2168 0.9482 0.157 Uiso calc R 1 . .
H H15C 0.8692 0.2902 0.9121 0.157 Uiso calc R 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
1 -3 -2
3 0 -1
2 -1 0
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C6 . . 120.1(2) ?
C2 C1 H1 . . 119.9 ?
C6 C1 H1 . . 119.9 ?
C1 C2 C3 . . 120.2(2) ?
C1 C2 H2 . . 119.9 ?
C3 C2 H2 . . 119.9 ?
C2 C3 C4 . . 120.3(2) ?
C2 C3 H3 . . 119.8 ?
C4 C3 H3 . . 119.8 ?
C5 C4 C3 . . 118.4(2) ?
C5 C4 C7 . . 123.82(18) ?
C3 C4 C7 . . 117.79(18) ?
C4 C5 C6 . . 120.6(2) ?
C4 C5 H5 . . 119.7 ?
C6 C5 H5 . . 119.7 ?
C1 C6 C5 . . 120.3(2) ?
C1 C6 H6 . . 119.8 ?
C5 C6 H6 . . 119.8 ?
O1 C7 C4 . . 119.24(19) ?
O1 C7 C8 . . 119.62(19) ?
C4 C7 C8 . . 121.14(16) ?
C11 C8 C7 . . 110.39(15) ?
C11 C8 C10 . . 111.49(17) ?
C7 C8 C10 . . 109.80(16) ?
C11 C8 C9 . . 106.87(16) ?
C7 C8 C9 . . 109.79(17) ?
C10 C8 C9 . . 108.42(17) ?
C8 C9 H9B . . 109.5 ?
C8 C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C8 C9 H9A . . 109.5 ?
H9B C9 H9A . . 109.5 ?
H9C C9 H9A . . 109.5 ?
C8 C10 H10A . . 109.5 ?
C8 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C8 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
O2 C11 O3 . . 125.43(18) ?
O2 C11 C8 . . 125.07(17) ?
O3 C11 C8 . . 109.46(16) ?
C11 O3 C12 . . 122.50(15) ?
O3 C12 C15 . . 109.11(18) ?
O3 C12 C14 . . 109.65(17) ?
C15 C12 C14 . . 113.7(2) ?
O3 C12 C13 . . 102.51(16) ?
C15 C12 C13 . . 110.8(2) ?
C14 C12 C13 . . 110.4(2) ?
C12 C13 H13A . . 109.5 ?
C12 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C12 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C12 C14 H14A . . 109.5 ?
C12 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C12 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C12 C15 H15A . . 109.5 ?
C12 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C12 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.360(3) ?
C1 C6 . 1.368(3) ?
C1 H1 . 0.93 ?
C2 C3 . 1.387(3) ?
C2 H2 . 0.93 ?
C3 C4 . 1.391(3) ?
C3 H3 . 0.93 ?
C4 C5 . 1.381(3) ?
C4 C7 . 1.505(3) ?
C5 C6 . 1.382(3) ?
C5 H5 . 0.93 ?
C6 H6 . 0.93 ?
C7 O1 . 1.212(2) ?
C7 C8 . 1.535(3) ?
C8 C11 . 1.522(3) ?
C8 C10 . 1.540(3) ?
C8 C9 . 1.540(3) ?
C9 H9B . 0.96 ?
C9 H9C . 0.96 ?
C9 H9A . 0.96 ?
C10 H10A . 0.96 ?
C10 H10B . 0.96 ?
C10 H10C . 0.96 ?
C11 O2 . 1.197(2) ?
C11 O3 . 1.336(2) ?
O3 C12 . 1.479(2) ?
C12 C15 . 1.504(3) ?
C12 C14 . 1.507(3) ?
C12 C13 . 1.514(3) ?
C13 H13A . 0.96 ?
C13 H13B . 0.96 ?
C13 H13C . 0.96 ?
C14 H14A . 0.96 ?
C14 H14B . 0.96 ?
C14 H14C . 0.96 ?
C15 H15A . 0.96 ?
C15 H15B . 0.96 ?
C15 H15C . 0.96 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C5 H5 O2 2_657 0.93 2.66 3.317(3) 128
C9 H9A O1 2_656 0.96 2.65 3.557(3) 157.9
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 24744382
