Anion-π interactions in four-membered rings
Estarellas, Carolina; Rotger, M. Carmen; Capó, Magdalena; Quiñonero, David; Frontera, Antonio; Costa, Antoni; Deyà, Pere M.; Organic Letters 11 (2009) 1987–1990; doi:10.1021/ol900470r

data_1503874
_publ_section_title
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 Anion-\p interactions in four-membered rings
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_journal_coden_ASTM              ORLEF7
_journal_issue                   9
_journal_name_full               'Organic Letters'
_journal_page_first              1987
_journal_page_last               1990
_journal_paper_doi               10.1021/ol900470r
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         '3(C10 H19 N4 O2), 3(Cl), O'
_chemical_formula_sum            'C10 H19 Cl N4 O2.333'
_chemical_formula_weight         804.23
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/cifdics/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1
_audit_creation_date             2002-07-16T17:05:46-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 116.203(2)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   13.3425(11)
_cell_length_b                   25.354(2)
_cell_length_c                   13.6808(11)
_cell_measurement_reflns_used    38097
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.09
_cell_measurement_theta_min      1.61
_cell_volume                     4152.4(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_av_unetI/netI     0.0908
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            38097
_diffrn_reflns_theta_full        28.09
_diffrn_reflns_theta_max         28.09
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.277
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         10005
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1707
_refine_ls_R_factor_gt           0.0702
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1755
_refine_ls_wR_factor_ref         0.222
_reflns_number_gt                4482
_reflns_number_total             10005
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol900470r_si_003.cif
_cod_data_source_block           pbasx
_cod_depositor_comments
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 Updated bibliographic information.

 Antanas Vaitkus,
 2019-09-21
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_cod_original_cell_volume        4152.5(6)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1503874