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_2243398
_publ_section_title
;
 Molecular and crystal structure, lattice energy and DFT calculations of
 two 2'-(nitrobenzoyloxy)acetophenone isomers
;
_journal_coeditor_code           DJ2001
_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, 0.07H2 O1'
_chemical_formula_moiety         'C15 H11 N O5, 0.07(H2 O1)'
_chemical_formula_sum            'C15 H11.15 N O5.07'
_chemical_formula_weight         286.58
_chemical_name_common
;
2'-(4-Nitrobenzoyloxy)acetophenone 0.07-hydrate
;
_chemical_name_systematic
;
2-Acetylphenyl 4-nitrobenzoate 0.07-hydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
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;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
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_cell_length_c                   13.772(3)
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_cell_measurement_temperature    150(2)
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_cell_measurement_theta_min      2.68
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;
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)
;
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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 0.988
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0376
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_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.360
_diffrn_reflns_theta_min         2.680
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6870
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_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            yellow
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_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
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_refine_diff_density_min         -0.239
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_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0421
_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^)+(0.0487P)^2^+1.2105P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1164
_reflns_number_gt                2983
_reflns_number_total             4010
_reflns_threshold_expression     'I > 2\s(I)'
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