Hindered Hydrogen Bonding in 2,6-Di-tert-butylphenols with Para Aza-Heterocyclic Rings
Delen, Zeynep; Xie, Chunping; Hill, Pamela J.; Choi, Jong; Lahti, Paul M.; Crystal Growth & Design 5 (2005) 1867–; doi:10.1021/cg050156g

data_4505179
_publ_section_title
;
 Hindered Hydrogen Bonding in 2,6-Di-tert-butylphenols with Para
 Aza-Heterocyclic Rings
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1867
_journal_paper_doi               10.1021/cg050156g
_journal_volume                  5
_journal_year                    2005
_chemical_compound_source        zd1128
_chemical_formula_moiety         'C17 H24 N2 O '
_chemical_formula_sum            'C17 H24 N2 O'
_chemical_formula_weight         272.392
_chemical_melting_point          132.5(5)
_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'
_audit_creation_method           maXus
_cell_angle_alpha                90.00
_cell_angle_beta                 109.2883(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            20
_cell_length_a                   18.6369(2)
_cell_length_b                   37.3688(4)
_cell_length_c                   12.32690(10)
_cell_measurement_reflns_used    13059
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      4.076
_cell_volume                     8103.04(14)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction        'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      0.07890
_diffrn_orient_matrix_UB_12      0.03369
_diffrn_orient_matrix_UB_13      -0.00523
_diffrn_orient_matrix_UB_21      -0.00451
_diffrn_orient_matrix_UB_22      0.00660
_diffrn_orient_matrix_UB_23      -0.02554
_diffrn_orient_matrix_UB_31      -0.00203
_diffrn_orient_matrix_UB_32      0.05492
_diffrn_orient_matrix_UB_33      0.01454
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            25722
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         4.07
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
_exptl_crystal_F_000             2960
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     903
_refine_ls_number_reflns         14040
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1283
_refine_ls_R_factor_gt           0.0615
_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^(Fo^2^)+(0.0719P)^2^+1.6014P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1683
_reflns_number_gt                7842
_reflns_number_total             14040
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050156gsi20050602_032304.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '132-133' was changed to '132.5(5)' -
the average value was taken and precision was
estimated.

'_symmetry_cell_setting' value 'Monoclinic' changed to
'monoclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c        '
_cod_original_formula_sum        'C17 H24 N2 O '
_cod_database_code               4505179