Interaction between a dimethylamino group and an electron-deficient alkene in ethyl (<i>E</i>)-2-cyano-3-(8-dimethylamino-1-naphthyl)propenoate
Paul C. Bell; Marie Drameh; Nicola Hanley; John D. Wallis; Acta Crystallographica Section C 56 (2000) 670–671; doi:10.1107/S0108270100000512

data_2010991
_publ_section_title
;
 Interaction between a dimethylamino group and an electron-deficient
 alkene in ethyl
 (<i>E</i>)-2-cyano-3-(8-dimethylamino-1-naphthyl)propenoate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              670
_journal_page_last               671
_journal_paper_doi               10.1107/S0108270100000512
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C18 H18 N2 O2'
_chemical_formula_weight         294.34
_chemical_melting_point          336.0(10)
_chemical_name_systematic
;
Ethyl E-2-Cyano-3-(8-dimethylaminonaphth-1-yl)propenoate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                69.274(3)
_cell_angle_beta                 68.037(3)
_cell_angle_gamma                70.933(3)
_cell_formula_units_Z            2
_cell_length_a                   8.3856(4)
_cell_length_b                   9.7270(4)
_cell_length_c                   11.1860(5)
_cell_measurement_reflns_used    11581
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.65
_cell_measurement_theta_min      2.64
_cell_volume                     771.31(6)
_computing_cell_refinement
;
DENZO and COLLECT
;
_computing_data_collection
;
DENZO (Otinowski & Minor, 1997) and COLLECT (Hooft, 1998)
;
_computing_data_reduction
;
DENZO and COLLECT
;
_computing_molecular_graphics    'ORTEPIII (Johnson & Burnett, 1996)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measurement_device       'Enraf Nonius KappaCCD area detector'
_diffrn_measurement_method       '\f and \w scans to fill Ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enraf-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0468
_diffrn_reflns_av_sigmaI/netI    .0380
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11581
_diffrn_reflns_theta_max         26.35
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    .084
_exptl_absorpt_correction_T_max  .992
_exptl_absorpt_correction_T_min  .912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
using multiple and symmetry-related data measurements via the program
SORTAV (Blessing, 1995).
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_description       plate
_exptl_crystal_F_000             312
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .1
_refine_diff_density_max         .564
_refine_diff_density_min         -.375
_refine_ls_extinction_coef       .053(10)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.064
_refine_ls_goodness_of_fit_obs   1.115
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         2939
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_restrained_S_obs      1.115
_refine_ls_R_factor_all          .0680
_refine_ls_R_factor_obs          .0530
_refine_ls_shift/esd_max         -.027
_refine_ls_shift/esd_mean        .004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[s^2^(Fo^2^)+( 0.0865P)^2^+0.2090P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1575
_refine_ls_wR_factor_obs         .1435
_reflns_number_observed          2461
_reflns_number_total             3134
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1575.cif
_cod_data_source_block           V
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '335-337' was changed to '336.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '335-337' was changed to '336.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[s^2^(Fo^2^)+(
0.0865P)^2^+0.2090P] 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^)+( 0.0865P)^2^+0.2090P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2010991