Carboxylic acid clathrate hosts of Diels‒Alder adducts of phencyclone and 2-alkenoic acids. Role of bidentate C‒H⋯O hydrogen bonds between the phenanthrene and carbonyl groups in host‒host networksElectronic supplementary information (ESI) available: structures and packing diagrams. See http://www.rsc.org/suppdata/ob/b2/b212129h/
Yoshitake, Yasuyuki; Misaka, Junichi; Abe, Masaki; Yamasaki, Masatoshi; Eto, Masashi; Harano, Kazunobu; Organic & Biomolecular Chemistry 1 (2003) 1240–; doi:10.1039/b212129h

data_7151390
_publ_section_title
;
 Carboxylic acid clathrate hosts of Diels--Alder adducts of phencyclone
 and 2-alkenoic acids. Role of bidentate C--H&#x22EF;O hydrogen bonds
 between the phenanthrene and carbonyl groups in host--host
 networksElectronic supplementary information (ESI) available:
 structures and packing diagrams. See
 http://www.rsc.org/suppdata/ob/b2/b212129h/
;
_journal_issue                   7
_journal_name_full               'Organic &amp;  Biomolecular Chemistry'
_journal_page_first              1240
_journal_paper_doi               10.1039/b212129h
_journal_volume                  1
_journal_year                    2003
_chemical_formula_sum            'C34 H31 N O3'
_chemical_formula_weight         501.62
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Mon Jun 24 10:45:24 2002'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                98.94(3)
_cell_angle_beta                 104.64(4)
_cell_angle_gamma                63.49(2)
_cell_formula_units_Z            2
_cell_length_a                   11.882(5)
_cell_length_b                   12.857(3)
_cell_length_c                   10.411(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      15.9
_cell_volume                     1375.4(10)
_computing_cell_refinement       WinAFC
_computing_data_collection       WinAFC
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 1.2072
_diffrn_measured_fraction_theta_max 1.2072
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7636
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        0.52
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_number_parameters     422
_refine_ls_number_reflns         6902
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.0725
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00360|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0914
_reflns_number_gt                5485
_reflns_number_total             7632
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b212129h.txt
_cod_data_source_block           mt_tcacrylamindeEtOH
_cod_original_cell_volume        1375.4(9)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C34 H31 N O3 '
_cod_database_code               7151390