(<i>Z</i>)-<i>N</i>-Formylnornuciferin Isolated from <i>Piper argyrophylum</i>
Simonsen, O.; Singh, S. K.; Wengel, J.; Parmar, V. S.; Acta Crystallographica Section C 52 (1996) 3195–3196; doi:10.1107/S0108270196010360

data_2005739
_publ_contact_author
;
Ole Simonsen
Odense University
Department of Chemistry
Campusvej 55
DK-5230 Odense M
Denmark
;
_publ_section_title
;
 (<i>Z</i>)-<i>N</i>-Formylnornuciferin Isolated from <i>Piper
 argyrophylum</i>
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              3195
_journal_page_last               3196
_journal_paper_doi               10.1107/S0108270196010360
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C19 H19 N O3'
_chemical_formula_weight         309.36
_chemical_name_common            Z-N-formylnornuciferin
_chemical_name_systematic
;
4,5,6a,7-tetrahydro-1,2-dimethoxy-6H-dibenzo[de,g]quinoline-6-carbaldehyde
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   6.276(1)
_cell_length_b                   15.232(1)
_cell_length_c                   16.616(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      13.54
_cell_measurement_theta_min      11.43
_cell_volume                     1588.4(3)
_computing_cell_refinement       'Enraf-Nonius CAD-4F Software'
_computing_data_collection       'Enraf-Nonius CAD-4F Software'
_computing_data_reduction
;
Norrestam & Nielsen (1982) and
Xtal3.2 ADDREF SORTRF (Hall, Flack & Stewart, 1992)
;
_computing_molecular_graphics    'Xtal3.2 ORTEP'
_computing_publication_material
;
Xtal3.2 ATABLE BONDLA CIFIO LISTFC LSQLP
;
_computing_structure_refinement  'Xtal3.2 CRYLSQ'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device
;
Enraf-Nonius CAD-4F diffractometer
;
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_sigmaI/netI    .106
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2047
_diffrn_reflns_theta_max         27.96
_diffrn_reflns_theta_min         2.45
_diffrn_standards_decay_%        2.5
_diffrn_standards_interval_time  90
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.08
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.985
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'needle (cut)'
_exptl_crystal_F_000             655.91
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         .18
_refine_diff_density_min         -.18
_refine_ls_abs_structure_details 'not determined'
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_coef       .00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.131
_refine_ls_goodness_of_fit_obs   2.484
_refine_ls_hydrogen_treatment
;
 H atoms from \D\r map; refxyz U~iso~(fixed) = 0.035\%A^2^
;
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     265
_refine_ls_number_reflns         1396
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .095
_refine_ls_R_factor_obs          .041
_refine_ls_shift/esd_max         .23
_refine_ls_shift/esd_mean        .02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .03
_refine_ls_wR_factor_obs         .028
_reflns_number_observed          1396
_reflns_number_total             2047
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            bm1101.cif
_cod_data_source_block           pasw9e
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w = 1/\s^2^(F)' 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^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1588.4(4)
_cod_original_sg_symbol_Hall     P_2ac_2ab
_cod_database_code               2005739