N—H···N Hydrogen Bonding in the Four Independent Molecules of (2<i>S</i>,4<i>S</i>,5<i>R</i>)-({-})-2-(1<i>H</i>-Imidazol-2-yl)-3,4-dimethyl-5-phenyl-1,3-oxazolidine, with C-H···π~arene~, C-H···O and C-H···π~C=C~ Interactions
Gallagher, John F.; Briody, John M.; Cantwell, Brendan P.; Acta Crystallographica Section C 54 (1998) 1331–1335; doi:10.1107/S0108270198004089

data_2007669
_publ_section_title
;N---H&#x00B7;&#x00B7;&#x00B7;N Hydrogen Bonding in the Four Independent
 Molecules of
 (2<i>S</i>,4<i>S</i>,5<i>R</i>)-({-})-2-(1<i>H</i>-Imidazol-2-yl)-3,4-dimethyl-5-phenyl-1,3-oxazolidine,
 with C-H&#x00B7;&#x00B7;&#x00B7;\p~arene~, C-H&#x00B7;&#x00B7;&#x00B7;O and
 C-H&#x00B7;&#x00B7;&#x00B7;\p~C=C~ Interactions
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1331
_journal_page_last               1335
_journal_paper_doi               10.1107/S0108270198004089
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C14 H17 N3 O '
_chemical_formula_sum            'C14 H17 N3 O'
_chemical_formula_weight         243.31
_chemical_name_systematic
;
(2S,4S,5R)-(-)-2-(1H-Imidazol-2-yl)-3,4-dimethyl-5-phenyl-1,3-oxazolidine
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.808(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.9403(6)
_cell_length_b                   25.4021(14)
_cell_length_c                   10.5870(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      19.27
_cell_measurement_theta_min      9.68
_cell_volume                     2671.9(3)
_computing_cell_refinement       'SET4 and CELDIM in CAD-4-PC Software'
_computing_data_collection       'CAD-4-PC Software (Enraf-Nonius, 1992)'
_computing_data_reduction        'DATRD2 in NRCVAX96 (Gabe et al., 1989)'
_computing_molecular_graphics
;
NRCVAX96, ORTEPII (Johnson, 1976), PLATON (Spek, 1997a) and
PLUTON (Spek, 1997b)
;
_computing_publication_material
'NRCVAX96, SHELXL97 and WordPerfect macro PRPCIF97 (Ferguson, 1997)'
_computing_structure_refinement  'NRCVAX96 and SHELXL97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      294.0(10)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.008
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6273
_diffrn_reflns_theta_full        27.0
_diffrn_reflns_theta_max         27.0
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        2.0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.14
_refine_diff_density_min         -0.13
_refine_ls_extinction_coef       0.0132(9)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    'H atoms constrained'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         5953
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.068
_refine_ls_R_factor_gt           0.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0484P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.088
_reflns_number_gt                4034
_reflns_number_total             5953
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1179.cif
_cod_data_source_block           sk1179
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0484P)^2^] where P = (Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0484P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C14 H17 N3 O '
_cod_database_code               2007669