Two 2,3-Naphthalenic Schiff Bases
Fernández-G., J. M.; Rodríguez-Romero, A.; Panneerselvam, K.; Soriano-García, M.; Acta Crystallographica Section C 51 (1995) 1643–1646; doi:10.1107/S0108270195001417

data_2003828
_publ_section_title
;
 Two 2,3-Naphthalenic Schiff Bases
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1643
_journal_page_last               1646
_journal_paper_doi               10.1107/S0108270195001417
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source
'recrystallized from an aqueous solution at room temperature'
_chemical_formula_moiety         'C15 H17 N O'
_chemical_formula_sum            'C15 H17 N O'
_chemical_formula_weight         227.30
_chemical_name_systematic
;
3-[(tertbutyl)-2-Hydroxy-3H-Naphth-3-ylidene)methyl]aldamine
;
_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           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.076(2)
_cell_length_b                   14.055(6)
_cell_length_c                   15.087(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      40
_cell_measurement_theta_min      15
_cell_volume                     1288.4(10)
_computing_cell_refinement       'Nicolet P3/F diffractometer software'
_computing_data_collection       'Nicolet P3/F diffractometer software'
_computing_data_reduction        'Nicolet P3/F diffractometer software'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Nicolet P3/F'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.3427
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            979
_diffrn_reflns_theta_max         55.07
_diffrn_reflns_theta_min         4.30
_diffrn_standards_decay_%        2.5
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.570
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.167
_refine_diff_density_min         -0.172
_refine_ls_abs_structure_Flack   2.45(125)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.153
_refine_ls_goodness_of_fit_obs   1.164
_refine_ls_hydrogen_treatment    'All H atoms are refined isotropically'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         978
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.153
_refine_ls_restrained_S_obs      1.164
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_obs          0.0554
_refine_ls_shift/esd_max         -0.004
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; calc w = 1/[\s^2^(F~o~^2^) + (0.0580P)^2^ + 0.9511P]
  where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1643
_refine_ls_wR_factor_obs         0.1597
_reflns_number_observed          921
_reflns_number_total             978
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            na1150.cif
_cod_data_source_block           II
_cod_original_cell_volume        1288.3(10)
_cod_database_code               2003828