<i>N</i>-Methyl-<i>N</i>-styrylcinnamamide (lansamide) from <i>Clausena lansium</i> in Vietnam
Luger, Peter; Weber, Manuela; Thang, Tran Dinh; Van Luu, Hoang; Dung, Nguyen Xuan; Acta Crystallographica Section E 65 (2009) o809–; doi:10.1107/S1600536809009611

data_2221528
_publ_section_title
;
 <i>N</i>-Methyl-<i>N</i>-styrylcinnamamide (lansamide) from
 <i>Clausena lansium</i> in Vietnam
;
_journal_coeditor_code           TK2394
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o809
_journal_paper_doi               10.1107/S1600536809009611
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C18 H17 N O'
_chemical_formula_moiety         'C18 H17 N O'
_chemical_formula_sum            'C18 H17 N O'
_chemical_formula_weight         263.33
_chemical_name_systematic
;
<i>N</i>-Methyl-<i>N</i>-styrylcinnamamide
;
_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                80.45(3)
_cell_angle_beta                 77.22(3)
_cell_angle_gamma                78.13(3)
_cell_formula_units_Z            2
_cell_length_a                   6.3560(10)
_cell_length_b                   9.265(2)
_cell_length_c                   13.073(3)
_cell_measurement_reflns_used    5327
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      33.3
_cell_measurement_theta_min      2.3
_cell_volume                     728.9(3)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996) and SCHAKAL99 (Keller & Pierrard,
1999)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       \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  0.023
_diffrn_reflns_av_sigmaI/netI    0.012
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            25654
_diffrn_reflns_theta_full        33.3
_diffrn_reflns_theta_max         33.3
_diffrn_reflns_theta_min         2.3
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.55
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.14
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         5327
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.079
_refine_ls_R_factor_gt           0.060
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0892P)^2^+0.1313P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.162
_refine_ls_wR_factor_ref         0.190
_reflns_number_gt                3962
_reflns_number_total             5327
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2394.cif
_cod_data_source_block           I
_cod_database_code               2221528
_cod_database_fobs_code          2221528