Molecular and crystal structure, lattice energy and DFT calculations of two 2'-(nitrobenzoyloxy)acetophenone isomers
Bogdanov, Georgii; Bustos, Jenna; Glebov, Viktor; Oskolkov, Evgenii; Tillotson, John P.; Timofeeva, Tatiana V.; Acta Crystallographica Section E 76 (2020) 857–861; doi:10.1107/S2056989020006295

data_2243399
_publ_section_title
;
 Molecular and crystal structure, lattice energy and DFT calculations of
 two 2'-(nitrobenzoyloxy)acetophenone isomers
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              857
_journal_page_last               861
_journal_paper_doi               10.1107/S2056989020006295
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C15 H11 N O5'
_chemical_formula_moiety         'C15 H11 N O5'
_chemical_formula_sum            'C15 H11 N O5'
_chemical_formula_weight         285.25
_chemical_name_common
;
2'-(2-Nitrobenzoyloxy)acetophenone
;
_chemical_name_systematic
;
2-Acetylphenyl 2-nitrobenzoate
;
_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'
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;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
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_cell_length_b                   14.307(6)
_cell_length_c                   7.418(3)
_cell_measurement_reflns_used    2439
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_cell_measurement_theta_min      2.195
_cell_volume                     1294.2(9)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
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;
APEX3 (Bruker, 2016)
;
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;
SAINT (Bruker, 2016)
;
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;
Mercury (Macrae et al., 2020)
;
_computing_publication_material
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Mercury (Macrae et al., 2020)
;
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;
<i>SHELXL2017/1</i> (Sheldrick, 2015b),
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_solution
;
<i>SHELXT2017/1</i> (Sheldrick, 2015a)
;
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_diffrn_measured_fraction_theta_max 0.822
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_min       -17
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_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -3
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.779
_diffrn_reflns_theta_min         1.670
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.6504
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_exptl_absorpt_process_details
;
(SADABS, Bruker, 2016)
;
_exptl_crystal_colour            yellow
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_exptl_crystal_description       prism
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_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
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_refine_diff_density_min         -0.228
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0402
_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^)+(0.0675P)^2^+0.1720P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1216
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_database_fobs_code          2243399
_shelx_estimated_absorpt_t_min   0.983
_shelx_estimated_absorpt_t_max   0.989
_shelx_hkl_checksum              26527
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