Crystal structure of (N-tert-butyl-3,4-diphenyl-1,2-oxazetidin-4-yl) methanol, C~19~H~23~NO~2~
Florio, S.; Capriati, V.; Luisi, R.; Salomone, A.; Cuocci, C.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 398–400; doi:

data_8102032
_publ_section_title
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Crystal structure of (N-tert-butyl-3,4-diphenyl-1,2-oxazetidin-4-yl)
methanol, C~19~H~23~NO~2~
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_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              398
_journal_page_last               400
_journal_volume                  221
_journal_year                    2006
_chemical_formula_moiety         'C19 H23 N1 O2, C19 H23 N1 O2'
_chemical_formula_sum            'C19 H23 N O2'
_chemical_formula_weight         297.39
_chemical_melting_point          355.6(5)
_chemical_name_systematic
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(N-t-butyl-3,4-diphenyl-1,2-oxazetidin-4-yl)methanol
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2b'
_symmetry_space_group_name_H-M   'P b c 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.4810(10)
_cell_length_b                   12.0730(10)
_cell_length_c                   30.079(5)
_cell_measurement_reflns_used    164
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.50
_cell_measurement_theta_min      3.16
_cell_volume                     3443.0(7)
_computing_cell_refinement       'Collect (Nonius, 1998)'
_computing_data_collection       'Kappa CCD server software (Nonius, 1997)'
_computing_data_reduction        'EVALCCD (Nonius, 1998)'
_computing_molecular_graphics    'Diamond Version 3.0 [5]'
_computing_publication_material  'SHELXL-97 [4]'
_computing_structure_refinement  'SHELXL-97 [4]'
_computing_structure_solution    'SIR2004 [2]'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       phi/omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1157
_diffrn_reflns_av_sigmaI/netI    0.0916
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            40304
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         5.05
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS: Area-Detector Absorption Correction. Siemens Industrial Automation, 
Inc.: Madison, WI, 1996.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.125
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   2.2(16)
_refine_ls_extinction_coef       0.011(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         9844
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1396
_refine_ls_R_factor_gt           0.0771
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1032P)^2^+0.3224P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1813
_refine_ls_wR_factor_ref         0.2173
_reflns_number_gt                5519
_reflns_number_total             9844
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1851.cff
_cod_data_source_block           lp33
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value '82-83\%C' was changed to '355.6(5)'
- it was converted from degrees Celsius(C) to Kelvins(K), the average
value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_sg_symbol_H-M      'P b c 2(1)'
_cod_database_code               8102032