An organic photochromic compound: (2<i>S</i>)-2'-ethoxy-1,3,3-trimethyl-6'-(piperidin-1-yl)spiro[indoline-2,3'-3'<i>H</i>-naphtho[2,1-<i>b</i>][1,4]oxazine]
Lin, Jian; Chai, Wenxiang; Song, Li; Qin, Laishun; Shu, Kangying; Acta Crystallographica Section C 65 (2009) o621–o623; doi:10.1107/S0108270109043339

data_2017429
_publ_section_title
;An organic photochromic compound:
 (2<i>S</i>)-2'-ethoxy-1,3,3-trimethyl-6'-(piperidin-1-yl)spiro[indoline-2,3'-3'<i>H</i>-naphtho[2,1-<i>b</i>][1,4]oxazine]
;
_journal_coeditor_code           FN3034
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o621
_journal_page_last               o623
_journal_paper_doi               10.1107/S0108270109043339
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C29 H33 N3 O2'
_chemical_formula_moiety         'C29 H33 N3 O2'
_chemical_formula_sum            'C29 H33 N3 O2'
_chemical_formula_weight         455.58
_chemical_name_systematic
;
(2<i>S</i>)-2'-ethoxy-1,3,3-trimethyl-6'-(piperidin-1-yl)spiro[indoline-
2,3'-3'<i>H</i>-naphtho[2,1-<i>b</i>][1,4]oxazine]
;
_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           SHELXL97
_cell_angle_alpha                88.49(3)
_cell_angle_beta                 87.32(3)
_cell_angle_gamma                83.62(3)
_cell_formula_units_Z            4
_cell_length_a                   10.001(2)
_cell_length_b                   12.345(3)
_cell_length_c                   20.513(4)
_cell_measurement_reflns_used    12969
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.445
_cell_measurement_theta_min      3.11
_cell_volume                     2513.6(9)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           mok\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            24807
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.9790
_exptl_absorpt_correction_T_min  0.9680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.279
_refine_ls_extinction_coef       0.0083(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     621
_refine_ls_number_reflns         11325
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.1368
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          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^)+(0.0846P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1367
_refine_ls_wR_factor_ref         0.1889
_reflns_number_gt                5097
_reflns_number_total             11325
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fn3034.cif
_cod_data_source_block           I
_cod_database_code               2017429
_cod_database_fobs_code          2017429