X‒N Charge density analysis of the hydrogen bonding motif in 1-(2-hydroxy-5-nitrophenyl)ethanoneElectronic supplementary information (ESI) available: multipole population coefficients and pseudoatom parameterization. See http://www.rsc.org/suppdata/ob/b2/b211683a/
Hibbs, David E.; Overgaard, Jacob; Piltz, Ross O.; Organic & Biomolecular Chemistry 1 (2003) 1191–; doi:10.1039/b211683a

data_7151387
_publ_section_title
;
 X--N Charge density analysis of the hydrogen bonding motif in
 1-(2-hydroxy-5-nitrophenyl)ethanoneElectronic supplementary
 information (ESI) available: multipole population coefficients and
 pseudoatom parameterization. See
 http://www.rsc.org/suppdata/ob/b2/b211683a/
;
_journal_issue                   7
_journal_name_full               'Organic &amp;  Biomolecular Chemistry'
_journal_page_first              1191
_journal_paper_doi               10.1039/b211683a
_journal_volume                  1
_journal_year                    2003
_chemical_formula_sum            'C8 H7 N O4'
_chemical_formula_weight         181.15
_chemical_name_common            1-(2-hydroxy-5-nitrophenyl)ethanone
_chemical_name_systematic
;
1-(2-hydroxy-5-nitrophenyl)ethanone
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   15.2399
_cell_length_b                   7.2338
_cell_length_c                   7.2773
_cell_measurement_reflns_used    2580
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      62.58
_cell_measurement_theta_min      2.68
_cell_volume                     802.267
_computing_cell_refinement       'Bruker SMART (Bruker, 1998)'
_computing_data_collection       'Bruker SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT+ V5.01 (Bruker, 1998)'
_computing_molecular_graphics    'XP (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'XD (Koritsanszky et al, 1995)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100
_diffrn_measurement_device_type  'Bruker CCD area detector'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            40154
_diffrn_reflns_theta_max         62.58
_diffrn_reflns_theta_min         2.68
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.924
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_description       block
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.2
_refine_diff_density_min         -0.15
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.0
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         5415
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.0
_refine_ls_R_factor_all          0.027
_refine_ls_R_factor_gt           0.026
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'calc w=1/[\s^2]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.022
_refine_ls_wR_factor_ref         0.022
_reflns_number_gt                5415
_reflns_number_total             6353
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            b211683a.txt
_cod_data_source_block           flav1_multipole
_cod_original_cell_volume        802.23
_cod_original_sg_symbol_H-M      'P c a 2(1)'
_cod_database_code               7151387