Cubanecarboxylic Acids. Crystal Engineering Considerations and the Role of C-H...O Hydrogen Bonds in Determining O-H...O Networks
Srinivasan S. Kuduva; Donald C. Craig; Ashwini Nangia; Gautam R. Desiraju; Journal of the American Chemical Society 121 (1999) 1936–1944; doi:10.1021/ja981967u

data_4116336
_publ_contact_author_address
;
      Professor Gautam R. Desiraju
      School of Chemistry
      University of Hyderabad
      Hyderabad  500 046
      India
;
_publ_contact_author_email       grdch@uohyd.ernet.in
_publ_contact_author_fax         '91 40 3010567'
_publ_contact_author_phone       '91 40 3010567'
_publ_section_title
;
 Cubanecarboxylic Acids. Crystal Engineering Considerations and the Role
 of C-H...O Hydrogen Bonds in Determining O-H...O Networks
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1936
_journal_page_last               1944
_journal_paper_doi               10.1021/ja981967u
_journal_volume                  121
_journal_year                    1999
_chemical_formula_sum            'C15 H12 O2'
_chemical_formula_weight         224.3
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source
'International Tables for X-ray Crystallography, Vol. IV'
_cell_angle_alpha                90
_cell_angle_beta                 123.448(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.998(2)
_cell_length_b                   13.605(2)
_cell_length_c                   11.056(2)
_cell_measurement_reflns_used    10
_cell_measurement_temperature    294
_cell_measurement_theta_max      25
_cell_measurement_theta_min      21
_cell_volume                     1129.3(4)
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2266
_diffrn_reflns_theta_max         70
_diffrn_standards_decay_%        22
_diffrn_standards_interval_time  30min
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.32
_exptl_crystal_F_000             472.0
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.27
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1559
_refine_ls_R_factor_gt           0.048
_refine_ls_shift/su_max          0.004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0016F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.066
_reflns_number_gt                1559
_reflns_number_total             2150
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ja981967u_6.cif
_cod_data_source_block           compound15
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4116336