(1<i>S</i>,3<i>S</i>,4<i>S</i>)-<i>tert</i>-Butyl <i>N</i>-[1-benzyl-3-hydroxy-5-phenyl-4-(picolinamido)pentyl]carbamate
Zheng, Jian-Feng; Huang, Su-Yu; Guo, Jian-Nan; Zhang, Yu; Jin, Li-Ren; Acta Crystallographica Section E 64 (2008) o1362–; doi:10.1107/S1600536808018965

data_2218635
_publ_section_title
;
 (1<i>S</i>,3<i>S</i>,4<i>S</i>)-<i>tert</i>-Butyl
 <i>N</i>-[1-benzyl-3-hydroxy-5-phenyl-4-(picolinamido)pentyl]carbamate
;
_journal_coeditor_code           CF2204
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1362
_journal_paper_doi               10.1107/S1600536808018965
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C29 H35 N3 O4'
_chemical_formula_moiety         'C29 H35 N3 O4'
_chemical_formula_sum            'C29 H35 N3 O4'
_chemical_formula_weight         489.60
_chemical_name_systematic
;
(1<i>S</i>,3<i>S</i>,4<i>S</i>)-<i>tert</i>-Butyl
N-[1-benzyl-3-hydroxy-5-phenyl-4-(picolinamido)pentyl]carbamate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.787(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7573(12)
_cell_length_b                   15.9783(18)
_cell_length_c                   15.0881(15)
_cell_measurement_reflns_used    3695
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.6466
_cell_measurement_theta_min      4.1157
_cell_volume                     2752.8(5)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.1903
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0705
_diffrn_reflns_av_sigmaI/netI    0.1059
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14395
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         4.13
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.286
_refine_ls_abs_structure_details indeterminate
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         4903
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.189
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0682
_refine_ls_shift/su_max          0.175
_refine_ls_shift/su_mean         0.033
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0854P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1728
_refine_ls_wR_factor_ref         0.1801
_reflns_number_gt                3396
_reflns_number_total             4903
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf2204.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_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'
_cod_database_code               2218635
_cod_database_fobs_code          2218635