Phenyl <i>N</i>-(<i>p</i>-tolyl)carbamate
Bao, Shu-Xin; Fang, Zheng; Wang, Yong-Lu; Wei, Ping; Acta Crystallographica Section E 65 (2009) o1606–; doi:10.1107/S1600536809022600

data_2222359
_publ_section_title
;
 Phenyl <i>N</i>-(<i>p</i>-tolyl)carbamate
;
_journal_coeditor_code           HK2710
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1606
_journal_paper_doi               10.1107/S1600536809022600
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C14 H13 N O2'
_chemical_formula_moiety         'C14 H13 N O2'
_chemical_formula_sum            'C14 H13 N O2'
_chemical_formula_weight         227.25
_chemical_name_systematic
;
Phenyl <i>N</i>-(<i>p</i>-tolyl)carbamate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.30(3)
_cell_angle_beta                 77.07(3)
_cell_angle_gamma                75.00(3)
_cell_formula_units_Z            4
_cell_length_a                   8.7790(18)
_cell_length_b                   9.7470(19)
_cell_length_c                   15.121(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      9
_cell_volume                     1218.0(5)
_computing_cell_refinement       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_theta_full        25.26
_diffrn_reflns_theta_max         25.26
_diffrn_reflns_theta_min         1.38
_diffrn_standards_decay_%        1
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_exptl_absorpt_coefficient_mu    0.083
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_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.30
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_refine_diff_density_min         -0.133
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_parameters     308
_refine_ls_number_reflns         4421
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.097P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                2781
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_reflns_threshold_expression     I>2\s(I)
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